(1S)-1-(4-chloro-2,5-difluorophenyl)propan-1-amine

C9H10ClF2N — CID 131118917

IUPAC(1S)-1-(4-chloro-2,5-difluorophenyl)propan-1-amine
SMILESCC[C@H](N)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C9H10ClF2N/c1-2-9(13)5-3-8(12)6(10)4-7(5)11/h3-4,9H,2,13H2,1H3/t9-/m0/s1
InChIKeyQIGQKENKUDEVAP-VIFPVBQESA-N
MW205.64 g/mol
LogP3.03
Rot. Bonds2

About (1S)-1-(4-chloro-2,5-difluorophenyl)propan-1-amine

(1S)-1-(4-chloro-2,5-difluorophenyl)propan-1-amine (PubChem CID 131118917) has the molecular formula C9H10ClF2N and a molecular weight of 205.64 g/mol. Its IUPAC name is (1S)-1-(4-chloro-2,5-difluorophenyl)propan-1-amine.

Molecular Properties

Compound Name(1S)-1-(4-chloro-2,5-difluorophenyl)propan-1-amine
PubChem CID131118917
Molecular FormulaC9H10ClF2N
Molecular Weight205.64 g/mol
Exact Mass205.05
IUPAC Name(1S)-1-(4-chloro-2,5-difluorophenyl)propan-1-amine
SMILESCC[C@H](N)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C9H10ClF2N/c1-2-9(13)5-3-8(12)6(10)4-7(5)11/h3-4,9H,2,13H2,1H3/t9-/m0/s1
InChIKeyQIGQKENKUDEVAP-VIFPVBQESA-N
XLogP3.03
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.64
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-2,5-difluorophenyl)propan-1-amine
CID 112693699
1-(2-chloro-4,5-difluorophenyl)propan-1-amine
CID 103693409
4-[(1S)-1-aminopropyl]-2-chloro-5-fluoroaniline
CID 130783670
(1R)-1-(4-chloro-2-fluorophenyl)propan-1-amine
CID 58878078
4-[(1R)-1-aminopropyl]-2,5-difluorophenol
CID 55274209
(1R)-1-(4-chloro-2,5-difluorophenyl)but-3-en-1-amine
CID 130691292
1-(4-chloro-2,5-difluorophenyl)hex-4-yn-1-amine
CID 105037120
1-(4-chloro-2,5-difluorophenyl)-2-(4-methylphenyl)ethanamine
CID 82772910
2-amino-2-(4-chloro-2-ethoxy-5-fluorophenyl)ethanol
CID 83895823
(1R)-1-(4-chloro-2,5-difluorophenyl)-2-methylpropan-1-amine
CID 130706083
1-(4-chloro-2,5-difluorophenyl)-2-(4-chloro-3-fluorophenyl)ethanamine
CID 107892584
1-(4-chloro-2,5-difluorophenyl)-2-(2-chlorophenyl)ethanamine
CID 82773222

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-chloro-2,5-difluorophenyl)propan-1-amine?
The IUPAC name of (1S)-1-(4-chloro-2,5-difluorophenyl)propan-1-amine (CID 131118917) is (1S)-1-(4-chloro-2,5-difluorophenyl)propan-1-amine.
What is the SMILES notation for (1S)-1-(4-chloro-2,5-difluorophenyl)propan-1-amine?
The canonical SMILES for (1S)-1-(4-chloro-2,5-difluorophenyl)propan-1-amine is CC[C@H](N)c1cc(F)c(Cl)cc1F.
What is the InChIKey of (1S)-1-(4-chloro-2,5-difluorophenyl)propan-1-amine?
The InChIKey is QIGQKENKUDEVAP-VIFPVBQESA-N. The full InChI is InChI=1S/C9H10ClF2N/c1-2-9(13)5-3-8(12)6(10)4-7(5)11/h3-4,9H,2,13H2,1H3/t9-/m0/s1.
What are the key properties of (1S)-1-(4-chloro-2,5-difluorophenyl)propan-1-amine?
(1S)-1-(4-chloro-2,5-difluorophenyl)propan-1-amine has a molecular weight of 205.64 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-chloro-2,5-difluorophenyl)propan-1-amine is sourced from PubChem (CID 131118917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).