1-chloro-3-fluoropropan-1-amine

C3H7ClFN — CID 57323075

IUPAC1-chloro-3-fluoropropan-1-amine
SMILESNC(Cl)CCF
InChIInChI=1S/C3H7ClFN/c4-3(6)1-2-5/h3H,1-2,6H2
InChIKeyIYSGDHOSWWTTSQ-UHFFFAOYSA-N
MW111.55 g/mol
LogP0.87
Rot. Bonds2

About 1-chloro-3-fluoropropan-1-amine

1-chloro-3-fluoropropan-1-amine (PubChem CID 57323075) has the molecular formula C3H7ClFN and a molecular weight of 111.55 g/mol. Its IUPAC name is 1-chloro-3-fluoropropan-1-amine.

Molecular Properties

Compound Name1-chloro-3-fluoropropan-1-amine
PubChem CID57323075
Molecular FormulaC3H7ClFN
Molecular Weight111.55 g/mol
Exact Mass111.03
IUPAC Name1-chloro-3-fluoropropan-1-amine
SMILESNC(Cl)CCF
InChIInChI=1S/C3H7ClFN/c4-3(6)1-2-5/h3H,1-2,6H2
InChIKeyIYSGDHOSWWTTSQ-UHFFFAOYSA-N
XLogP0.87
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.55
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1,5,5-trichloropentan-1-amine
CID 57159022
(2S)-4-fluorobutan-2-amine;hydrochloride
CID 155904889
1-chloro-4-methylpentan-1-amine
CID 147653436
(2S)-2-amino-4-fluorobutan-1-ol
CID 96551535
2-chloro-1,4-difluorobutan-1-ol
CID 175305281
3-chloro-1,1,2,5-tetrafluoropentane
CID 156540413
1,1-dichloro-4-fluorobutane
CID 22321169
1-chlorodocosan-1-amine
CID 174773966
(1S)-1-chloropropan-1-amine
CID 137374711
(1S)-3-fluoro-1-(2,3,4,5,6-pentafluorophenyl)propan-1-amine
CID 131454154
methyl (2R)-2-amino-4-fluorobutanoate
CID 124512753
(1R)-1-(3,5-dichloro-4-pyridinyl)-3-fluoropropan-1-amine;hydrochloride
CID 171204667

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-fluoropropan-1-amine?
The IUPAC name of 1-chloro-3-fluoropropan-1-amine (CID 57323075) is 1-chloro-3-fluoropropan-1-amine.
What is the SMILES notation for 1-chloro-3-fluoropropan-1-amine?
The canonical SMILES for 1-chloro-3-fluoropropan-1-amine is NC(Cl)CCF.
What is the InChIKey of 1-chloro-3-fluoropropan-1-amine?
The InChIKey is IYSGDHOSWWTTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7ClFN/c4-3(6)1-2-5/h3H,1-2,6H2.
What are the key properties of 1-chloro-3-fluoropropan-1-amine?
1-chloro-3-fluoropropan-1-amine has a molecular weight of 111.55 g/mol, XLogP of 0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-fluoropropan-1-amine is sourced from PubChem (CID 57323075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).