(2S)-2-(4-chloro-2-fluorophenyl)-3-(cyclopropylmethylamino)propanamide

C13H16ClFN2O — CID 67518749

IUPAC(2S)-2-(4-chloro-2-fluorophenyl)-3-(cyclopropylmethylamino)propanamide
SMILESNC(=O)[C@H](CNCC1CC1)c1ccc(Cl)cc1F
InChIInChI=1S/C13H16ClFN2O/c14-9-3-4-10(12(15)5-9)11(13(16)18)7-17-6-8-1-2-8/h3-5,8,11,17H,1-2,6-7H2,(H2,16,18)/t11-/m1/s1
InChIKeyBIVBOVGWVRUHDK-LLVKDONJSA-N
MW270.73 g/mol
LogP2.05
Rot. Bonds6

About (2S)-2-(4-chloro-2-fluorophenyl)-3-(cyclopropylmethylamino)propanamide

(2S)-2-(4-chloro-2-fluorophenyl)-3-(cyclopropylmethylamino)propanamide (PubChem CID 67518749) has the molecular formula C13H16ClFN2O and a molecular weight of 270.73 g/mol. Its IUPAC name is (2S)-2-(4-chloro-2-fluorophenyl)-3-(cyclopropylmethylamino)propanamide.

Molecular Properties

Compound Name(2S)-2-(4-chloro-2-fluorophenyl)-3-(cyclopropylmethylamino)propanamide
PubChem CID67518749
Molecular FormulaC13H16ClFN2O
Molecular Weight270.73 g/mol
Exact Mass270.09
IUPAC Name(2S)-2-(4-chloro-2-fluorophenyl)-3-(cyclopropylmethylamino)propanamide
SMILESNC(=O)[C@H](CNCC1CC1)c1ccc(Cl)cc1F
InChIInChI=1S/C13H16ClFN2O/c14-9-3-4-10(12(15)5-9)11(13(16)18)7-17-6-8-1-2-8/h3-5,8,11,17H,1-2,6-7H2,(H2,16,18)/t11-/m1/s1
InChIKeyBIVBOVGWVRUHDK-LLVKDONJSA-N
XLogP2.05
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.73
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(4-chlorophenyl)-3-(cyclopropylmethylamino)propanamide
CID 67518777
2-(cyclopropylmethylamino)-2-(2,4-dichlorophenyl)acetamide
CID 60995676
(2S)-1-(cyclopropylmethylamino)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methylpentan-3-one
CID 59671083
1-(4-chlorocyclohexyl)-N-[(4-chloro-2-fluorophenyl)methyl]methanamine
CID 114146496
4-amino-3-(4-chloro-2-fluorophenyl)butan-2-one;ethane
CID 143607316
3-[(4-chloro-2-fluorophenyl)methylamino]-2-hydroxypropanamide
CID 106171926
(2S)-2-(4-chloro-2-fluorophenyl)-4-methyl-1-(oxan-4-ylamino)pentan-3-one
CID 59670813
(3S)-3-amino-3-(4-chloro-2-fluorophenyl)propanamide
CID 104980078
1-[4-(4-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-(cyclopropylmethylamino)ethanone
CID 119771300
2-(3-bromo-4-fluorophenyl)-2-(cyclopropylmethylamino)acetamide
CID 60995391
2-(3-chlorophenoxy)-N-(cyclopropylmethyl)propan-1-amine
CID 62228542
ethyl 2-(4-chloro-2-fluorophenyl)-2-(cyclohexylamino)acetate
CID 114843746

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloro-2-fluorophenyl)-3-(cyclopropylmethylamino)propanamide?
The IUPAC name of (2S)-2-(4-chloro-2-fluorophenyl)-3-(cyclopropylmethylamino)propanamide (CID 67518749) is (2S)-2-(4-chloro-2-fluorophenyl)-3-(cyclopropylmethylamino)propanamide.
What is the SMILES notation for (2S)-2-(4-chloro-2-fluorophenyl)-3-(cyclopropylmethylamino)propanamide?
The canonical SMILES for (2S)-2-(4-chloro-2-fluorophenyl)-3-(cyclopropylmethylamino)propanamide is NC(=O)[C@H](CNCC1CC1)c1ccc(Cl)cc1F.
What is the InChIKey of (2S)-2-(4-chloro-2-fluorophenyl)-3-(cyclopropylmethylamino)propanamide?
The InChIKey is BIVBOVGWVRUHDK-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16ClFN2O/c14-9-3-4-10(12(15)5-9)11(13(16)18)7-17-6-8-1-2-8/h3-5,8,11,17H,1-2,6-7H2,(H2,16,18)/t11-/m1/s1.
What are the key properties of (2S)-2-(4-chloro-2-fluorophenyl)-3-(cyclopropylmethylamino)propanamide?
(2S)-2-(4-chloro-2-fluorophenyl)-3-(cyclopropylmethylamino)propanamide has a molecular weight of 270.73 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chloro-2-fluorophenyl)-3-(cyclopropylmethylamino)propanamide is sourced from PubChem (CID 67518749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).