(2R)-1-[[(1S)-3-aminocyclopentyl]amino]-3-(4-chloro-3-fluorophenoxy)propan-2-ol;2,2,2-trifluoroacetic acid

C16H21ClF4N2O4 — CID 155069113

IUPAC(2R)-1-[[(1S)-3-aminocyclopentyl]amino]-3-(4-chloro-3-fluorophenoxy)propan-2-ol;2,2,2-trifluoroacetic acid
SMILESNC1CC[C@H](NC[C@@H](O)COc2ccc(Cl)c(F)c2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20ClFN2O2.C2HF3O2/c15-13-4-3-12(6-14(13)16)20-8-11(19)7-18-10-2-1-9(17)5-10;3-2(4,5)1(6)7/h3-4,6,9-11,18-19H,1-2,5,7-8,17H2;(H,6,7)/t9?,10-,11+;/m0./s1
InChIKeyKULFQXFJRBCHRT-JOJLQXQQSA-N
MW416.80 g/mol
LogP2.32
Rot. Bonds6

About (2R)-1-[[(1S)-3-aminocyclopentyl]amino]-3-(4-chloro-3-fluorophenoxy)propan-2-ol;2,2,2-trifluoroacetic acid

(2R)-1-[[(1S)-3-aminocyclopentyl]amino]-3-(4-chloro-3-fluorophenoxy)propan-2-ol;2,2,2-trifluoroacetic acid (PubChem CID 155069113) has the molecular formula C16H21ClF4N2O4 and a molecular weight of 416.80 g/mol. Its IUPAC name is (2R)-1-[[(1S)-3-aminocyclopentyl]amino]-3-(4-chloro-3-fluorophenoxy)propan-2-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R)-1-[[(1S)-3-aminocyclopentyl]amino]-3-(4-chloro-3-fluorophenoxy)propan-2-ol;2,2,2-trifluoroacetic acid
PubChem CID155069113
Molecular FormulaC16H21ClF4N2O4
Molecular Weight416.80 g/mol
Exact Mass416.11
IUPAC Name(2R)-1-[[(1S)-3-aminocyclopentyl]amino]-3-(4-chloro-3-fluorophenoxy)propan-2-ol;2,2,2-trifluoroacetic acid
SMILESNC1CC[C@H](NC[C@@H](O)COc2ccc(Cl)c(F)c2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20ClFN2O2.C2HF3O2/c15-13-4-3-12(6-14(13)16)20-8-11(19)7-18-10-2-1-9(17)5-10;3-2(4,5)1(6)7/h3-4,6,9-11,18-19H,1-2,5,7-8,17H2;(H,6,7)/t9?,10-,11+;/m0./s1
InChIKeyKULFQXFJRBCHRT-JOJLQXQQSA-N
XLogP2.32
TPSA104.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.80
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2R)-1-[[(1S)-3-aminocyclopentyl]amino]-3-(4-chloro-3-fluorophenoxy)propan-2-ol;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(1R,3S)-3-aminocyclopentyl]-1-(4-chloro-3-fluorophenoxy)butan-2-ol;2-(4-chloro-3-fluorophenoxy)acetic acid;2-(4-chloro-3-fluorophenoxy)-N-[(1S,3S)-3-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclopentyl]acetamide;2,2,2-trifluoroacetic acid
CID 158722904
tert-butyl N-[(1S,3S)-3-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclopentyl]carbamate
CID 155076412
[4-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclohexyl]methyl N-tert-butylcarbamate
CID 175222275
5-chloro-N-[(1S,3S)-3-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclopentyl]-1-benzofuran-2-carboxamide
CID 155069095
2-(4-chloro-3-fluorophenoxy)-N-[4-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]-3,5-dimethylcyclohexyl]acetamide
CID 166788581
5-chloro-N-[4-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]pyridine-2-carboxamide
CID 146457770
1-(cyclopentylamino)-3-(3,4-difluorophenoxy)propan-2-ol
CID 111104815
[1-[(4-aminopiperidin-1-yl)amino]-3-(4-chloro-3-fluorophenoxy)propan-2-yl] 2,2,2-trifluoroacetate
CID 146457964
5-chloro-N-[4-[[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]-1-benzofuran-2-carboxamide
CID 146457765
2-(4-chloro-3-fluorophenoxy)-N-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-4-yl]acetamide
CID 146458131
N-[(3-aminocyclopentyl)methyl]-2-(4-chloro-3-fluorophenoxy)acetamide
CID 154693316
tert-butyl N-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-4-yl]carbamate
CID 146506041

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[(1S)-3-aminocyclopentyl]amino]-3-(4-chloro-3-fluorophenoxy)propan-2-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R)-1-[[(1S)-3-aminocyclopentyl]amino]-3-(4-chloro-3-fluorophenoxy)propan-2-ol;2,2,2-trifluoroacetic acid (CID 155069113) is (2R)-1-[[(1S)-3-aminocyclopentyl]amino]-3-(4-chloro-3-fluorophenoxy)propan-2-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R)-1-[[(1S)-3-aminocyclopentyl]amino]-3-(4-chloro-3-fluorophenoxy)propan-2-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R)-1-[[(1S)-3-aminocyclopentyl]amino]-3-(4-chloro-3-fluorophenoxy)propan-2-ol;2,2,2-trifluoroacetic acid is NC1CC[C@H](NC[C@@H](O)COc2ccc(Cl)c(F)c2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (2R)-1-[[(1S)-3-aminocyclopentyl]amino]-3-(4-chloro-3-fluorophenoxy)propan-2-ol;2,2,2-trifluoroacetic acid?
The InChIKey is KULFQXFJRBCHRT-JOJLQXQQSA-N. The full InChI is InChI=1S/C14H20ClFN2O2.C2HF3O2/c15-13-4-3-12(6-14(13)16)20-8-11(19)7-18-10-2-1-9(17)5-10;3-2(4,5)1(6)7/h3-4,6,9-11,18-19H,1-2,5,7-8,17H2;(H,6,7)/t9?,10-,11+;/m0./s1.
What are the key properties of (2R)-1-[[(1S)-3-aminocyclopentyl]amino]-3-(4-chloro-3-fluorophenoxy)propan-2-ol;2,2,2-trifluoroacetic acid?
(2R)-1-[[(1S)-3-aminocyclopentyl]amino]-3-(4-chloro-3-fluorophenoxy)propan-2-ol;2,2,2-trifluoroacetic acid has a molecular weight of 416.80 g/mol, XLogP of 2.32, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[(1S)-3-aminocyclopentyl]amino]-3-(4-chloro-3-fluorophenoxy)propan-2-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155069113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).