2-tert-butyl-N-[(3-chloro-2-fluorophenyl)methyl]aniline

C17H19ClFN — CID 114487326

IUPAC2-tert-butyl-N-[(3-chloro-2-fluorophenyl)methyl]aniline
SMILESCC(C)(C)c1ccccc1NCc1cccc(Cl)c1F
InChIInChI=1S/C17H19ClFN/c1-17(2,3)13-8-4-5-10-15(13)20-11-12-7-6-9-14(18)16(12)19/h4-10,20H,11H2,1-3H3
InChIKeyZDKJBQCWSAVQNX-UHFFFAOYSA-N
MW291.80 g/mol
LogP5.39
Rot. Bonds3

About 2-tert-butyl-N-[(3-chloro-2-fluorophenyl)methyl]aniline

2-tert-butyl-N-[(3-chloro-2-fluorophenyl)methyl]aniline (PubChem CID 114487326) has the molecular formula C17H19ClFN and a molecular weight of 291.80 g/mol. Its IUPAC name is 2-tert-butyl-N-[(3-chloro-2-fluorophenyl)methyl]aniline.

Molecular Properties

Compound Name2-tert-butyl-N-[(3-chloro-2-fluorophenyl)methyl]aniline
PubChem CID114487326
Molecular FormulaC17H19ClFN
Molecular Weight291.80 g/mol
Exact Mass291.12
IUPAC Name2-tert-butyl-N-[(3-chloro-2-fluorophenyl)methyl]aniline
SMILESCC(C)(C)c1ccccc1NCc1cccc(Cl)c1F
InChIInChI=1S/C17H19ClFN/c1-17(2,3)13-8-4-5-10-15(13)20-11-12-7-6-9-14(18)16(12)19/h4-10,20H,11H2,1-3H3
InChIKeyZDKJBQCWSAVQNX-UHFFFAOYSA-N
XLogP5.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.80
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-tert-butyl-N-[(2,6-dichlorophenyl)methyl]aniline
CID 43229696
1-(3-chloro-2-fluorophenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine
CID 115656735
N-[(3-chloro-2-fluorophenyl)methyl]-4-methylthiophen-3-amine
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2-tert-butyl-N-[(5-fluoro-2-methylphenyl)methyl]aniline
CID 105371074
2-[2-[(3-chloro-2-fluoroanilino)methyl]phenyl]acetic acid
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3-[(3-chloro-2-fluorophenyl)methylamino]-4-methylbenzoic acid
CID 114487403
4-chloro-N-[(3-chloro-2-fluorophenyl)methyl]-2,5-dimethoxyaniline
CID 114487194
N-[(3-chloro-2-fluorophenyl)methyl]prop-2-yn-1-amine
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2-[(2-tert-butylanilino)methyl]-4-fluorophenol
CID 107694289
2-[2-[(2-chlorophenyl)methylamino]phenyl]-2-methylpropanoic acid
CID 110452184
N-[(3-chloro-2-fluorophenyl)methyl]-1H-indazol-7-amine
CID 114487412
2,4,6-trichloro-N-[(3-chloro-2-fluorophenyl)methyl]aniline
CID 114487265

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[(3-chloro-2-fluorophenyl)methyl]aniline?
The IUPAC name of 2-tert-butyl-N-[(3-chloro-2-fluorophenyl)methyl]aniline (CID 114487326) is 2-tert-butyl-N-[(3-chloro-2-fluorophenyl)methyl]aniline.
What is the SMILES notation for 2-tert-butyl-N-[(3-chloro-2-fluorophenyl)methyl]aniline?
The canonical SMILES for 2-tert-butyl-N-[(3-chloro-2-fluorophenyl)methyl]aniline is CC(C)(C)c1ccccc1NCc1cccc(Cl)c1F.
What is the InChIKey of 2-tert-butyl-N-[(3-chloro-2-fluorophenyl)methyl]aniline?
The InChIKey is ZDKJBQCWSAVQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN/c1-17(2,3)13-8-4-5-10-15(13)20-11-12-7-6-9-14(18)16(12)19/h4-10,20H,11H2,1-3H3.
What are the key properties of 2-tert-butyl-N-[(3-chloro-2-fluorophenyl)methyl]aniline?
2-tert-butyl-N-[(3-chloro-2-fluorophenyl)methyl]aniline has a molecular weight of 291.80 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[(3-chloro-2-fluorophenyl)methyl]aniline is sourced from PubChem (CID 114487326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).