N-[1-(4-tert-butylphenyl)ethyl]-4-chloro-2-fluoroaniline

C18H21ClFN — CID 43716632

IUPACN-[1-(4-tert-butylphenyl)ethyl]-4-chloro-2-fluoroaniline
SMILESCC(Nc1ccc(Cl)cc1F)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H21ClFN/c1-12(21-17-10-9-15(19)11-16(17)20)13-5-7-14(8-6-13)18(2,3)4/h5-12,21H,1-4H3
InChIKeyKQEOBUXGYXOKOR-UHFFFAOYSA-N
MW305.82 g/mol
LogP5.95
Rot. Bonds3

About N-[1-(4-tert-butylphenyl)ethyl]-4-chloro-2-fluoroaniline

N-[1-(4-tert-butylphenyl)ethyl]-4-chloro-2-fluoroaniline (PubChem CID 43716632) has the molecular formula C18H21ClFN and a molecular weight of 305.82 g/mol. Its IUPAC name is N-[1-(4-tert-butylphenyl)ethyl]-4-chloro-2-fluoroaniline.

Molecular Properties

Compound NameN-[1-(4-tert-butylphenyl)ethyl]-4-chloro-2-fluoroaniline
PubChem CID43716632
Molecular FormulaC18H21ClFN
Molecular Weight305.82 g/mol
Exact Mass305.13
IUPAC NameN-[1-(4-tert-butylphenyl)ethyl]-4-chloro-2-fluoroaniline
SMILESCC(Nc1ccc(Cl)cc1F)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H21ClFN/c1-12(21-17-10-9-15(19)11-16(17)20)13-5-7-14(8-6-13)18(2,3)4/h5-12,21H,1-4H3
InChIKeyKQEOBUXGYXOKOR-UHFFFAOYSA-N
XLogP5.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.82
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-chloro-2-fluoro-N-[1-(4-fluorophenyl)ethyl]aniline
CID 43226871
N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-chloro-2-fluoroaniline
CID 43785117
N-[1-(4-tert-butylphenyl)ethyl]-2,5-difluoroaniline
CID 43106797
5-chloro-N-[1-(4-chlorophenyl)ethyl]-2-fluoroaniline
CID 43381921
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-4-chloro-2-fluoroaniline
CID 43785070
5-chloro-2-methyl-N-[1-[4-(trifluoromethyl)phenyl]ethyl]aniline
CID 43099949
3-(4-chloro-2-fluoroanilino)-2-methylbutan-2-ol
CID 65337978
N-[1-(4-tert-butylphenyl)ethyl]-4-fluoro-3-methylaniline
CID 63476341
N-[1-(4-tert-butylphenyl)ethyl]-2-chloro-5-methylaniline
CID 107630912
2-fluoro-4-methyl-N-[1-(4-methylphenyl)ethyl]aniline
CID 43114236
N-[1-(3-bromo-4-fluorophenyl)ethyl]-2,4-dichloroaniline
CID 43758735
4-[1-(4-chlorophenyl)ethylamino]-3-fluorobenzenesulfonamide
CID 60713097

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-tert-butylphenyl)ethyl]-4-chloro-2-fluoroaniline?
The IUPAC name of N-[1-(4-tert-butylphenyl)ethyl]-4-chloro-2-fluoroaniline (CID 43716632) is N-[1-(4-tert-butylphenyl)ethyl]-4-chloro-2-fluoroaniline.
What is the SMILES notation for N-[1-(4-tert-butylphenyl)ethyl]-4-chloro-2-fluoroaniline?
The canonical SMILES for N-[1-(4-tert-butylphenyl)ethyl]-4-chloro-2-fluoroaniline is CC(Nc1ccc(Cl)cc1F)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[1-(4-tert-butylphenyl)ethyl]-4-chloro-2-fluoroaniline?
The InChIKey is KQEOBUXGYXOKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN/c1-12(21-17-10-9-15(19)11-16(17)20)13-5-7-14(8-6-13)18(2,3)4/h5-12,21H,1-4H3.
What are the key properties of N-[1-(4-tert-butylphenyl)ethyl]-4-chloro-2-fluoroaniline?
N-[1-(4-tert-butylphenyl)ethyl]-4-chloro-2-fluoroaniline has a molecular weight of 305.82 g/mol, XLogP of 5.95, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-tert-butylphenyl)ethyl]-4-chloro-2-fluoroaniline is sourced from PubChem (CID 43716632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).