N-[(5-chloro-2-fluorophenyl)methyl]pent-4-en-2-amine

C12H15ClFN — CID 115762436

IUPACN-[(5-chloro-2-fluorophenyl)methyl]pent-4-en-2-amine
SMILESC=CCC(C)NCc1cc(Cl)ccc1F
InChIInChI=1S/C12H15ClFN/c1-3-4-9(2)15-8-10-7-11(13)5-6-12(10)14/h3,5-7,9,15H,1,4,8H2,2H3
InChIKeyPKCGHBCSRMGIEU-UHFFFAOYSA-N
MW227.71 g/mol
LogP3.53
Rot. Bonds5

About N-[(5-chloro-2-fluorophenyl)methyl]pent-4-en-2-amine

N-[(5-chloro-2-fluorophenyl)methyl]pent-4-en-2-amine (PubChem CID 115762436) has the molecular formula C12H15ClFN and a molecular weight of 227.71 g/mol. Its IUPAC name is N-[(5-chloro-2-fluorophenyl)methyl]pent-4-en-2-amine.

Molecular Properties

Compound NameN-[(5-chloro-2-fluorophenyl)methyl]pent-4-en-2-amine
PubChem CID115762436
Molecular FormulaC12H15ClFN
Molecular Weight227.71 g/mol
Exact Mass227.09
IUPAC NameN-[(5-chloro-2-fluorophenyl)methyl]pent-4-en-2-amine
SMILESC=CCC(C)NCc1cc(Cl)ccc1F
InChIInChI=1S/C12H15ClFN/c1-3-4-9(2)15-8-10-7-11(13)5-6-12(10)14/h3,5-7,9,15H,1,4,8H2,2H3
InChIKeyPKCGHBCSRMGIEU-UHFFFAOYSA-N
XLogP3.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.71
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-chloro-2-fluorophenyl)methyl]-1-cyclopropylpropan-2-amine
CID 115762374
4-chloro-N-[(5-chloro-2-fluorophenyl)methyl]butan-2-amine
CID 103050046
3-[(5-chloro-2-fluorophenyl)methylamino]butanenitrile
CID 104586886
N-[(4-chloro-3-fluorophenyl)methyl]pent-4-en-2-amine
CID 115633062
N-[(5-chloro-2-fluorophenyl)methyl]-4-methylhexan-2-amine
CID 114842422
N-[(5-chloro-2-fluorophenyl)methyl]-2-methylpentan-3-amine
CID 114842197
1-(4-bromophenyl)-N-[(5-chloro-2-fluorophenyl)methyl]ethanamine
CID 114842202
3-chloro-4-[(pent-4-en-2-ylamino)methyl]benzonitrile
CID 102665071
4-[3-[(5-chloro-2-fluorophenyl)methylamino]butyl]phenol
CID 115762242
N-[(3-fluorophenyl)methyl]pent-4-en-2-amine
CID 115633143
(2R)-2-N-[(4-chloro-2-fluorophenyl)methyl]propane-1,2-diamine
CID 104868033
N-[(2,4-dichlorophenyl)methyl]hepta-1,6-dien-4-amine
CID 88713574

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]pent-4-en-2-amine?
The IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]pent-4-en-2-amine (CID 115762436) is N-[(5-chloro-2-fluorophenyl)methyl]pent-4-en-2-amine.
What is the SMILES notation for N-[(5-chloro-2-fluorophenyl)methyl]pent-4-en-2-amine?
The canonical SMILES for N-[(5-chloro-2-fluorophenyl)methyl]pent-4-en-2-amine is C=CCC(C)NCc1cc(Cl)ccc1F.
What is the InChIKey of N-[(5-chloro-2-fluorophenyl)methyl]pent-4-en-2-amine?
The InChIKey is PKCGHBCSRMGIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFN/c1-3-4-9(2)15-8-10-7-11(13)5-6-12(10)14/h3,5-7,9,15H,1,4,8H2,2H3.
What are the key properties of N-[(5-chloro-2-fluorophenyl)methyl]pent-4-en-2-amine?
N-[(5-chloro-2-fluorophenyl)methyl]pent-4-en-2-amine has a molecular weight of 227.71 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-fluorophenyl)methyl]pent-4-en-2-amine is sourced from PubChem (CID 115762436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).