3-[[cyclopropyl-(4-fluorophenyl)methyl]amino]-2,2-difluoropropan-1-ol

C13H16F3NO — CID 104860682

IUPAC3-[[cyclopropyl-(4-fluorophenyl)methyl]amino]-2,2-difluoropropan-1-ol
SMILESOCC(F)(F)CNC(c1ccc(F)cc1)C1CC1
InChIInChI=1S/C13H16F3NO/c14-11-5-3-10(4-6-11)12(9-1-2-9)17-7-13(15,16)8-18/h3-6,9,12,17-18H,1-2,7-8H2
InChIKeyPUNXDQIEDBOBPH-UHFFFAOYSA-N
MW259.27 g/mol
LogP2.49
Rot. Bonds6

About 3-[[cyclopropyl-(4-fluorophenyl)methyl]amino]-2,2-difluoropropan-1-ol

3-[[cyclopropyl-(4-fluorophenyl)methyl]amino]-2,2-difluoropropan-1-ol (PubChem CID 104860682) has the molecular formula C13H16F3NO and a molecular weight of 259.27 g/mol. Its IUPAC name is 3-[[cyclopropyl-(4-fluorophenyl)methyl]amino]-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-[[cyclopropyl-(4-fluorophenyl)methyl]amino]-2,2-difluoropropan-1-ol
PubChem CID104860682
Molecular FormulaC13H16F3NO
Molecular Weight259.27 g/mol
Exact Mass259.12
IUPAC Name3-[[cyclopropyl-(4-fluorophenyl)methyl]amino]-2,2-difluoropropan-1-ol
SMILESOCC(F)(F)CNC(c1ccc(F)cc1)C1CC1
InChIInChI=1S/C13H16F3NO/c14-11-5-3-10(4-6-11)12(9-1-2-9)17-7-13(15,16)8-18/h3-6,9,12,17-18H,1-2,7-8H2
InChIKeyPUNXDQIEDBOBPH-UHFFFAOYSA-N
XLogP2.49
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[[cyclopropyl-(4-fluorophenyl)methyl]amino]-2,2-difluoropropan-1-ol 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

3-(Benzylamino)-1,1,1-trifluoropropan-2-ol
CID 3787794
(R)-2-(benzylamino)butan-1-ol
CID 927306
2-((1-Methyl-2-(3-(trifluoromethyl)phenyl)ethyl)amino)ethanol
CID 35748
3-(Benzylamino)propanol
CID 78448
(2S)-2-(benzylamino)butan-1-ol
CID 927305
2-{[(4-Fluorophenyl)methyl]amino}ethan-1-ol
CID 3614545
3-(Benzylamino)butan-1-ol
CID 10464904
3-Benzylamino-1-propanol hydrochloride
CID 24194196
2-[4-[[1-[4-(Trifluoromethyl)phenyl]ethylamino]methyl]piperidin-1-yl]ethanol
CID 53571972
1-Propanol, 3-(alpha-methyl-m-trifluoromethylphenethylamino)-
CID 211154
(1-((Benzylamino)methyl)cyclopropyl)methanol
CID 79479596
2-((2-Fluorobenzyl)Amino)Ethanol
CID 4719266

Frequently Asked Questions

What is the IUPAC name of 3-[[cyclopropyl-(4-fluorophenyl)methyl]amino]-2,2-difluoropropan-1-ol?
The IUPAC name of 3-[[cyclopropyl-(4-fluorophenyl)methyl]amino]-2,2-difluoropropan-1-ol (CID 104860682) is 3-[[cyclopropyl-(4-fluorophenyl)methyl]amino]-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-[[cyclopropyl-(4-fluorophenyl)methyl]amino]-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-[[cyclopropyl-(4-fluorophenyl)methyl]amino]-2,2-difluoropropan-1-ol is OCC(F)(F)CNC(c1ccc(F)cc1)C1CC1.
What is the InChIKey of 3-[[cyclopropyl-(4-fluorophenyl)methyl]amino]-2,2-difluoropropan-1-ol?
The InChIKey is PUNXDQIEDBOBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO/c14-11-5-3-10(4-6-11)12(9-1-2-9)17-7-13(15,16)8-18/h3-6,9,12,17-18H,1-2,7-8H2.
What are the key properties of 3-[[cyclopropyl-(4-fluorophenyl)methyl]amino]-2,2-difluoropropan-1-ol?
3-[[cyclopropyl-(4-fluorophenyl)methyl]amino]-2,2-difluoropropan-1-ol has a molecular weight of 259.27 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclopropyl-(4-fluorophenyl)methyl]amino]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 104860682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).