N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-cyclopropylpropan-1-amine

C14H19ClFN — CID 115638957

IUPACN-[1-(3-chloro-4-fluorophenyl)ethyl]-3-cyclopropylpropan-1-amine
SMILESCC(NCCCC1CC1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H19ClFN/c1-10(17-8-2-3-11-4-5-11)12-6-7-14(16)13(15)9-12/h6-7,9-11,17H,2-5,8H2,1H3
InChIKeyNCYBFRVHKVTZOD-UHFFFAOYSA-N
MW255.76 g/mol
LogP4.32
Rot. Bonds6

About N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-cyclopropylpropan-1-amine

N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-cyclopropylpropan-1-amine (PubChem CID 115638957) has the molecular formula C14H19ClFN and a molecular weight of 255.76 g/mol. Its IUPAC name is N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-cyclopropylpropan-1-amine.

Molecular Properties

Compound NameN-[1-(3-chloro-4-fluorophenyl)ethyl]-3-cyclopropylpropan-1-amine
PubChem CID115638957
Molecular FormulaC14H19ClFN
Molecular Weight255.76 g/mol
Exact Mass255.12
IUPAC NameN-[1-(3-chloro-4-fluorophenyl)ethyl]-3-cyclopropylpropan-1-amine
SMILESCC(NCCCC1CC1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H19ClFN/c1-10(17-8-2-3-11-4-5-11)12-6-7-14(16)13(15)9-12/h6-7,9-11,17H,2-5,8H2,1H3
InChIKeyNCYBFRVHKVTZOD-UHFFFAOYSA-N
XLogP4.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.76
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-ethenoxypropan-1-amine
CID 43207354
1-(3-chloro-4-fluorophenyl)-N-(oxolan-3-ylmethyl)ethanamine
CID 54931991
3-[1-(3-chloro-4-fluorophenyl)ethylamino]-N-cyclopropylpropanamide
CID 79394985
3-[1-(3-chloro-4-fluorophenyl)ethylamino]propanenitrile
CID 43207707
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropylpropan-1-amine
CID 113348615
1-[1-(3-chloro-4-fluorophenyl)ethylamino]pentan-3-ol
CID 113262788
1-(3-chloro-4-fluorophenyl)-N-(2-ethoxyethyl)ethanamine
CID 43590710
1-(3-chloro-4-fluorophenyl)-N-[(1-cyclopropylcyclopropyl)methyl]ethanamine
CID 114095532
N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64517608
(1R)-1-(3-chlorophenyl)-N-(2-cyclopropylethyl)ethanamine
CID 81371851
N-[1-(3-chloro-4-fluorophenyl)ethyl]-N'-ethyl-N'-methylethane-1,2-diamine
CID 62634676
methyl 3-[1-(3-chloro-4-fluorophenyl)ethylamino]propanoate
CID 43139693

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-cyclopropylpropan-1-amine?
The IUPAC name of N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-cyclopropylpropan-1-amine (CID 115638957) is N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-cyclopropylpropan-1-amine.
What is the SMILES notation for N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-cyclopropylpropan-1-amine?
The canonical SMILES for N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-cyclopropylpropan-1-amine is CC(NCCCC1CC1)c1ccc(F)c(Cl)c1.
What is the InChIKey of N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-cyclopropylpropan-1-amine?
The InChIKey is NCYBFRVHKVTZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFN/c1-10(17-8-2-3-11-4-5-11)12-6-7-14(16)13(15)9-12/h6-7,9-11,17H,2-5,8H2,1H3.
What are the key properties of N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-cyclopropylpropan-1-amine?
N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-cyclopropylpropan-1-amine has a molecular weight of 255.76 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-cyclopropylpropan-1-amine is sourced from PubChem (CID 115638957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).