N-butyl-4-[2-chloro-5-(fluoromethyl)phenyl]aniline

C17H19ClFN — CID 70313387

IUPACN-butyl-4-[2-chloro-5-(fluoromethyl)phenyl]aniline
SMILESCCCCNc1ccc(-c2cc(CF)ccc2Cl)cc1
InChIInChI=1S/C17H19ClFN/c1-2-3-10-20-15-7-5-14(6-8-15)16-11-13(12-19)4-9-17(16)18/h4-9,11,20H,2-3,10,12H2,1H3
InChIKeyDRQXHOFTUKPKKS-UHFFFAOYSA-N
MW291.80 g/mol
LogP5.69
Rot. Bonds6

About N-butyl-4-[2-chloro-5-(fluoromethyl)phenyl]aniline

N-butyl-4-[2-chloro-5-(fluoromethyl)phenyl]aniline (PubChem CID 70313387) has the molecular formula C17H19ClFN and a molecular weight of 291.80 g/mol. Its IUPAC name is N-butyl-4-[2-chloro-5-(fluoromethyl)phenyl]aniline.

Molecular Properties

Compound NameN-butyl-4-[2-chloro-5-(fluoromethyl)phenyl]aniline
PubChem CID70313387
Molecular FormulaC17H19ClFN
Molecular Weight291.80 g/mol
Exact Mass291.12
IUPAC NameN-butyl-4-[2-chloro-5-(fluoromethyl)phenyl]aniline
SMILESCCCCNc1ccc(-c2cc(CF)ccc2Cl)cc1
InChIInChI=1S/C17H19ClFN/c1-2-3-10-20-15-7-5-14(6-8-15)16-11-13(12-19)4-9-17(16)18/h4-9,11,20H,2-3,10,12H2,1H3
InChIKeyDRQXHOFTUKPKKS-UHFFFAOYSA-N
XLogP5.69
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.80
LogP ≤ 55.69
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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Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[2-chloro-5-(fluoromethyl)phenyl]aniline?
The IUPAC name of N-butyl-4-[2-chloro-5-(fluoromethyl)phenyl]aniline (CID 70313387) is N-butyl-4-[2-chloro-5-(fluoromethyl)phenyl]aniline.
What is the SMILES notation for N-butyl-4-[2-chloro-5-(fluoromethyl)phenyl]aniline?
The canonical SMILES for N-butyl-4-[2-chloro-5-(fluoromethyl)phenyl]aniline is CCCCNc1ccc(-c2cc(CF)ccc2Cl)cc1.
What is the InChIKey of N-butyl-4-[2-chloro-5-(fluoromethyl)phenyl]aniline?
The InChIKey is DRQXHOFTUKPKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN/c1-2-3-10-20-15-7-5-14(6-8-15)16-11-13(12-19)4-9-17(16)18/h4-9,11,20H,2-3,10,12H2,1H3.
What are the key properties of N-butyl-4-[2-chloro-5-(fluoromethyl)phenyl]aniline?
N-butyl-4-[2-chloro-5-(fluoromethyl)phenyl]aniline has a molecular weight of 291.80 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[2-chloro-5-(fluoromethyl)phenyl]aniline is sourced from PubChem (CID 70313387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).