3-(6-chloro-2,3-difluorophenyl)butan-1-amine

C10H12ClF2N — CID 130512226

IUPAC3-(6-chloro-2,3-difluorophenyl)butan-1-amine
SMILESCC(CCN)c1c(Cl)ccc(F)c1F
InChIInChI=1S/C10H12ClF2N/c1-6(4-5-14)9-7(11)2-3-8(12)10(9)13/h2-3,6H,4-5,14H2,1H3
InChIKeyQXNFRWSCEKNRNV-UHFFFAOYSA-N
MW219.66 g/mol
LogP3.07
Rot. Bonds3

About 3-(6-chloro-2,3-difluorophenyl)butan-1-amine

3-(6-chloro-2,3-difluorophenyl)butan-1-amine (PubChem CID 130512226) has the molecular formula C10H12ClF2N and a molecular weight of 219.66 g/mol. Its IUPAC name is 3-(6-chloro-2,3-difluorophenyl)butan-1-amine.

Molecular Properties

Compound Name3-(6-chloro-2,3-difluorophenyl)butan-1-amine
PubChem CID130512226
Molecular FormulaC10H12ClF2N
Molecular Weight219.66 g/mol
Exact Mass219.06
IUPAC Name3-(6-chloro-2,3-difluorophenyl)butan-1-amine
SMILESCC(CCN)c1c(Cl)ccc(F)c1F
InChIInChI=1S/C10H12ClF2N/c1-6(4-5-14)9-7(11)2-3-8(12)10(9)13/h2-3,6H,4-5,14H2,1H3
InChIKeyQXNFRWSCEKNRNV-UHFFFAOYSA-N
XLogP3.07
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.66
LogP ≤ 53.07
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-(6-chloro-2,3-difluorophenyl)ethanamine
CID 130512093
3-(3-chloro-2,6-difluoro-5-methylphenyl)butan-1-amine
CID 117339667
(1R)-1-(3,6-dichloro-2-fluorophenyl)propane-1,3-diamine
CID 131149390
2-(4-aminobutan-2-yl)-3-chloro-6-methoxyphenol
CID 117331674
4-(2-chloro-6-fluorophenyl)pentan-1-amine
CID 83925264
3-(3-fluoro-2,6-dimethoxyphenyl)butan-1-amine
CID 117327116
3-(2-chloro-6-fluoro-4-methoxyphenyl)butan-1-amine
CID 84795108
2-(6-chloro-2,3-difluorophenyl)propanoic acid
CID 130512139
3-(3-chloro-2-fluoro-6-methylphenyl)-4-methylpentan-1-amine
CID 84802310
4-(2,6-dichlorophenyl)pentan-1-amine
CID 83924946
(3R)-3-(2,4-dichlorophenyl)butan-1-amine
CID 95914063
3-(4-aminobutan-2-yl)-5-chloro-4-fluoro-2-methoxyphenol
CID 117372479

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-2,3-difluorophenyl)butan-1-amine?
The IUPAC name of 3-(6-chloro-2,3-difluorophenyl)butan-1-amine (CID 130512226) is 3-(6-chloro-2,3-difluorophenyl)butan-1-amine.
What is the SMILES notation for 3-(6-chloro-2,3-difluorophenyl)butan-1-amine?
The canonical SMILES for 3-(6-chloro-2,3-difluorophenyl)butan-1-amine is CC(CCN)c1c(Cl)ccc(F)c1F.
What is the InChIKey of 3-(6-chloro-2,3-difluorophenyl)butan-1-amine?
The InChIKey is QXNFRWSCEKNRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClF2N/c1-6(4-5-14)9-7(11)2-3-8(12)10(9)13/h2-3,6H,4-5,14H2,1H3.
What are the key properties of 3-(6-chloro-2,3-difluorophenyl)butan-1-amine?
3-(6-chloro-2,3-difluorophenyl)butan-1-amine has a molecular weight of 219.66 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-2,3-difluorophenyl)butan-1-amine is sourced from PubChem (CID 130512226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).