(1R)-1-(3-chloro-2-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine

C13H16ClFN4 — CID 99715695

IUPAC(1R)-1-(3-chloro-2-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine
SMILESCC[C@@H](NCCc1ncn[nH]1)c1cccc(Cl)c1F
InChIInChI=1S/C13H16ClFN4/c1-2-11(9-4-3-5-10(14)13(9)15)16-7-6-12-17-8-18-19-12/h3-5,8,11,16H,2,6-7H2,1H3,(H,17,18,19)/t11-/m1/s1
InChIKeyMVUKDHIUUIMIEW-LLVKDONJSA-N
MW282.75 g/mol
LogP2.88
Rot. Bonds6

About (1R)-1-(3-chloro-2-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine

(1R)-1-(3-chloro-2-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine (PubChem CID 99715695) has the molecular formula C13H16ClFN4 and a molecular weight of 282.75 g/mol. Its IUPAC name is (1R)-1-(3-chloro-2-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine.

Molecular Properties

Compound Name(1R)-1-(3-chloro-2-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine
PubChem CID99715695
Molecular FormulaC13H16ClFN4
Molecular Weight282.75 g/mol
Exact Mass282.10
IUPAC Name(1R)-1-(3-chloro-2-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine
SMILESCC[C@@H](NCCc1ncn[nH]1)c1cccc(Cl)c1F
InChIInChI=1S/C13H16ClFN4/c1-2-11(9-4-3-5-10(14)13(9)15)16-7-6-12-17-8-18-19-12/h3-5,8,11,16H,2,6-7H2,1H3,(H,17,18,19)/t11-/m1/s1
InChIKeyMVUKDHIUUIMIEW-LLVKDONJSA-N
XLogP2.88
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R)-1-(3-chloro-2-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine with MolForge

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Related Compounds

1-(furan-2-yl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine
CID 64548306
1-(3-bromophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine
CID 64547333
1-(3-chloro-2-fluorophenyl)-N-prop-2-ynylpropan-1-amine
CID 104705410
N-[1-(2-chlorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64547504
2-[1-(1H-1,2,4-triazol-5-ylmethylamino)propyl]phenol
CID 54885252
1-(3-chloro-2-fluorophenyl)-N-propylpentan-1-amine
CID 64714891
3-methyl-1-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-1-amine
CID 64548527
2-(3-chloro-2-fluorophenyl)-N-methyl-1-(1H-1,2,4-triazol-5-yl)ethanamine
CID 102857645
3,3-dimethyl-1-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-1-amine
CID 64545600
3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-2-amine
CID 64547951
N-propyl-1-[2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]propan-1-amine
CID 112678548
(2R)-2-[[(1S)-1-(3-chloro-2-fluorophenyl)propyl]amino]propan-1-ol
CID 99636952

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-chloro-2-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine?
The IUPAC name of (1R)-1-(3-chloro-2-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine (CID 99715695) is (1R)-1-(3-chloro-2-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine.
What is the SMILES notation for (1R)-1-(3-chloro-2-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine?
The canonical SMILES for (1R)-1-(3-chloro-2-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine is CC[C@@H](NCCc1ncn[nH]1)c1cccc(Cl)c1F.
What is the InChIKey of (1R)-1-(3-chloro-2-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine?
The InChIKey is MVUKDHIUUIMIEW-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16ClFN4/c1-2-11(9-4-3-5-10(14)13(9)15)16-7-6-12-17-8-18-19-12/h3-5,8,11,16H,2,6-7H2,1H3,(H,17,18,19)/t11-/m1/s1.
What are the key properties of (1R)-1-(3-chloro-2-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine?
(1R)-1-(3-chloro-2-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine has a molecular weight of 282.75 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3-chloro-2-fluorophenyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine is sourced from PubChem (CID 99715695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).