2-[(1S)-1-aminoethyl]-N-cyclopropyl-3-fluoro-N-(2,2,2-trifluoroethyl)aniline

C13H16F4N2 — CID 55189954

IUPAC2-[(1S)-1-aminoethyl]-N-cyclopropyl-3-fluoro-N-(2,2,2-trifluoroethyl)aniline
SMILESC[C@H](N)c1c(F)cccc1N(CC(F)(F)F)C1CC1
InChIInChI=1S/C13H16F4N2/c1-8(18)12-10(14)3-2-4-11(12)19(9-5-6-9)7-13(15,16)17/h2-4,8-9H,5-7,18H2,1H3/t8-/m0/s1
InChIKeyKQKKYEVQLLYEAT-QMMMGPOBSA-N
MW276.28 g/mol
LogP3.38
Rot. Bonds4

About 2-[(1S)-1-aminoethyl]-N-cyclopropyl-3-fluoro-N-(2,2,2-trifluoroethyl)aniline

2-[(1S)-1-aminoethyl]-N-cyclopropyl-3-fluoro-N-(2,2,2-trifluoroethyl)aniline (PubChem CID 55189954) has the molecular formula C13H16F4N2 and a molecular weight of 276.28 g/mol. Its IUPAC name is 2-[(1S)-1-aminoethyl]-N-cyclopropyl-3-fluoro-N-(2,2,2-trifluoroethyl)aniline.

Molecular Properties

Compound Name2-[(1S)-1-aminoethyl]-N-cyclopropyl-3-fluoro-N-(2,2,2-trifluoroethyl)aniline
PubChem CID55189954
Molecular FormulaC13H16F4N2
Molecular Weight276.28 g/mol
Exact Mass276.12
IUPAC Name2-[(1S)-1-aminoethyl]-N-cyclopropyl-3-fluoro-N-(2,2,2-trifluoroethyl)aniline
SMILESC[C@H](N)c1c(F)cccc1N(CC(F)(F)F)C1CC1
InChIInChI=1S/C13H16F4N2/c1-8(18)12-10(14)3-2-4-11(12)19(9-5-6-9)7-13(15,16)17/h2-4,8-9H,5-7,18H2,1H3/t8-/m0/s1
InChIKeyKQKKYEVQLLYEAT-QMMMGPOBSA-N
XLogP3.38
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-[2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-6-fluorophenyl]ethanol
CID 63372772
2-(1-aminoethyl)-N-cyclopropyl-N-ethyl-3-fluoroaniline
CID 43264288
2-[(1S)-1-aminoethyl]-N-cyclopropyl-3-fluoro-N-(2-methylpropyl)aniline
CID 55189077
2-[(1R)-1-aminoethyl]-N-cyclobutyl-3-fluoro-N-methylaniline
CID 104873538
N-[2-(1-aminoethyl)-3-fluorophenyl]-N-methylcycloheptanamine
CID 43614150
(1S)-1-[2-[cyclopropyl(ethyl)amino]-6-fluorophenyl]ethanol
CID 78939475
2-[(1R)-1-aminoethyl]-3-fluoro-N-methyl-N-pentan-3-ylaniline
CID 63369402
1-N-cyclopropyl-2-fluoro-1-N-(2,2,2-trifluoroethyl)benzene-1,4-diamine
CID 55011299
1-N-cyclopropyl-3-methylsulfonyl-1-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine
CID 82003148
2-(1-aminoethyl)-3-fluoro-N-methyl-N-pentylaniline
CID 43295036
2-[(1S)-1-aminoethyl]-3-fluoro-N-(1-methoxypropan-2-yl)-N-methylaniline
CID 55188889
1-N-cyclopropyl-3-fluoro-1-N-(3-methylbutyl)benzene-1,2-diamine
CID 78973859

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminoethyl]-N-cyclopropyl-3-fluoro-N-(2,2,2-trifluoroethyl)aniline?
The IUPAC name of 2-[(1S)-1-aminoethyl]-N-cyclopropyl-3-fluoro-N-(2,2,2-trifluoroethyl)aniline (CID 55189954) is 2-[(1S)-1-aminoethyl]-N-cyclopropyl-3-fluoro-N-(2,2,2-trifluoroethyl)aniline.
What is the SMILES notation for 2-[(1S)-1-aminoethyl]-N-cyclopropyl-3-fluoro-N-(2,2,2-trifluoroethyl)aniline?
The canonical SMILES for 2-[(1S)-1-aminoethyl]-N-cyclopropyl-3-fluoro-N-(2,2,2-trifluoroethyl)aniline is C[C@H](N)c1c(F)cccc1N(CC(F)(F)F)C1CC1.
What is the InChIKey of 2-[(1S)-1-aminoethyl]-N-cyclopropyl-3-fluoro-N-(2,2,2-trifluoroethyl)aniline?
The InChIKey is KQKKYEVQLLYEAT-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H16F4N2/c1-8(18)12-10(14)3-2-4-11(12)19(9-5-6-9)7-13(15,16)17/h2-4,8-9H,5-7,18H2,1H3/t8-/m0/s1.
What are the key properties of 2-[(1S)-1-aminoethyl]-N-cyclopropyl-3-fluoro-N-(2,2,2-trifluoroethyl)aniline?
2-[(1S)-1-aminoethyl]-N-cyclopropyl-3-fluoro-N-(2,2,2-trifluoroethyl)aniline has a molecular weight of 276.28 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminoethyl]-N-cyclopropyl-3-fluoro-N-(2,2,2-trifluoroethyl)aniline is sourced from PubChem (CID 55189954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).