N-[(4-chlorophenyl)methyl]-4-fluoro-N-propan-2-ylbutan-1-amine

C14H21ClFN — CID 121474483

IUPACN-[(4-chlorophenyl)methyl]-4-fluoro-N-propan-2-ylbutan-1-amine
SMILESCC(C)N(CCCCF)Cc1ccc(Cl)cc1
InChIInChI=1S/C14H21ClFN/c1-12(2)17(10-4-3-9-16)11-13-5-7-14(15)8-6-13/h5-8,12H,3-4,9-11H2,1-2H3
InChIKeyGKUMPUARNSPFJU-UHFFFAOYSA-N
MW257.78 g/mol
LogP4.30
Rot. Bonds7

About N-[(4-chlorophenyl)methyl]-4-fluoro-N-propan-2-ylbutan-1-amine

N-[(4-chlorophenyl)methyl]-4-fluoro-N-propan-2-ylbutan-1-amine (PubChem CID 121474483) has the molecular formula C14H21ClFN and a molecular weight of 257.78 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-4-fluoro-N-propan-2-ylbutan-1-amine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-4-fluoro-N-propan-2-ylbutan-1-amine
PubChem CID121474483
Molecular FormulaC14H21ClFN
Molecular Weight257.78 g/mol
Exact Mass257.13
IUPAC NameN-[(4-chlorophenyl)methyl]-4-fluoro-N-propan-2-ylbutan-1-amine
SMILESCC(C)N(CCCCF)Cc1ccc(Cl)cc1
InChIInChI=1S/C14H21ClFN/c1-12(2)17(10-4-3-9-16)11-13-5-7-14(15)8-6-13/h5-8,12H,3-4,9-11H2,1-2H3
InChIKeyGKUMPUARNSPFJU-UHFFFAOYSA-N
XLogP4.30
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.78
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-4-fluoro-N-propan-2-ylbutan-1-amine?
The IUPAC name of N-[(4-chlorophenyl)methyl]-4-fluoro-N-propan-2-ylbutan-1-amine (CID 121474483) is N-[(4-chlorophenyl)methyl]-4-fluoro-N-propan-2-ylbutan-1-amine.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-4-fluoro-N-propan-2-ylbutan-1-amine?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-4-fluoro-N-propan-2-ylbutan-1-amine is CC(C)N(CCCCF)Cc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-4-fluoro-N-propan-2-ylbutan-1-amine?
The InChIKey is GKUMPUARNSPFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFN/c1-12(2)17(10-4-3-9-16)11-13-5-7-14(15)8-6-13/h5-8,12H,3-4,9-11H2,1-2H3.
What are the key properties of N-[(4-chlorophenyl)methyl]-4-fluoro-N-propan-2-ylbutan-1-amine?
N-[(4-chlorophenyl)methyl]-4-fluoro-N-propan-2-ylbutan-1-amine has a molecular weight of 257.78 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-4-fluoro-N-propan-2-ylbutan-1-amine is sourced from PubChem (CID 121474483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).