N-[1-(4-butylphenyl)ethyl]-3-chloro-4-fluoroaniline

C18H21ClFN — CID 43119123

IUPACN-[1-(4-butylphenyl)ethyl]-3-chloro-4-fluoroaniline
SMILESCCCCc1ccc(C(C)Nc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C18H21ClFN/c1-3-4-5-14-6-8-15(9-7-14)13(2)21-16-10-11-18(20)17(19)12-16/h6-13,21H,3-5H2,1-2H3
InChIKeyXOROMTLCROYSLZ-UHFFFAOYSA-N
MW305.82 g/mol
LogP5.99
Rot. Bonds6

About N-[1-(4-butylphenyl)ethyl]-3-chloro-4-fluoroaniline

N-[1-(4-butylphenyl)ethyl]-3-chloro-4-fluoroaniline (PubChem CID 43119123) has the molecular formula C18H21ClFN and a molecular weight of 305.82 g/mol. Its IUPAC name is N-[1-(4-butylphenyl)ethyl]-3-chloro-4-fluoroaniline.

Molecular Properties

Compound NameN-[1-(4-butylphenyl)ethyl]-3-chloro-4-fluoroaniline
PubChem CID43119123
Molecular FormulaC18H21ClFN
Molecular Weight305.82 g/mol
Exact Mass305.13
IUPAC NameN-[1-(4-butylphenyl)ethyl]-3-chloro-4-fluoroaniline
SMILESCCCCc1ccc(C(C)Nc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C18H21ClFN/c1-3-4-5-14-6-8-15(9-7-14)13(2)21-16-10-11-18(20)17(19)12-16/h6-13,21H,3-5H2,1-2H3
InChIKeyXOROMTLCROYSLZ-UHFFFAOYSA-N
XLogP5.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.82
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze N-[1-(4-butylphenyl)ethyl]-3-chloro-4-fluoroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(4-butylphenyl)ethyl]-3-chloro-4-methylaniline
CID 43097085
N-[1-(3-chloro-4-fluorophenyl)ethyl]-4-ethylaniline
CID 43102207
4-butyl-N-[1-(4-ethylphenyl)ethyl]aniline
CID 43100000
4-chloro-N-[1-(4-propylphenyl)ethyl]aniline
CID 43098857
4-chloro-N-[1-(4-ethylphenyl)ethyl]-3-fluoroaniline
CID 43721502
5-[1-(3-chloro-4-fluoroanilino)ethyl]benzene-1,3-diol
CID 107705381
2-bromo-N-[1-(4-butylphenyl)ethyl]-5-chloroaniline
CID 81269540
3-chloro-4-fluoro-N-octan-2-ylaniline
CID 43130117
4-butyl-N-[1-(3,4-dimethylphenyl)ethyl]aniline
CID 43093915
3,4-dichloro-N-[1-(4-chlorophenyl)ethyl]aniline
CID 43096908
4-fluoro-N-[1-(4-propylphenyl)ethyl]aniline
CID 43094286
4-chloro-3-methoxy-N-[1-(4-propylphenyl)ethyl]aniline
CID 107621050

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-butylphenyl)ethyl]-3-chloro-4-fluoroaniline?
The IUPAC name of N-[1-(4-butylphenyl)ethyl]-3-chloro-4-fluoroaniline (CID 43119123) is N-[1-(4-butylphenyl)ethyl]-3-chloro-4-fluoroaniline.
What is the SMILES notation for N-[1-(4-butylphenyl)ethyl]-3-chloro-4-fluoroaniline?
The canonical SMILES for N-[1-(4-butylphenyl)ethyl]-3-chloro-4-fluoroaniline is CCCCc1ccc(C(C)Nc2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of N-[1-(4-butylphenyl)ethyl]-3-chloro-4-fluoroaniline?
The InChIKey is XOROMTLCROYSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN/c1-3-4-5-14-6-8-15(9-7-14)13(2)21-16-10-11-18(20)17(19)12-16/h6-13,21H,3-5H2,1-2H3.
What are the key properties of N-[1-(4-butylphenyl)ethyl]-3-chloro-4-fluoroaniline?
N-[1-(4-butylphenyl)ethyl]-3-chloro-4-fluoroaniline has a molecular weight of 305.82 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-butylphenyl)ethyl]-3-chloro-4-fluoroaniline is sourced from PubChem (CID 43119123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).