N-tert-butyl-2-[(2-chloro-4-fluorophenyl)methyl]-3,3-dimethylbutan-1-amine

C17H27ClFN — CID 83138456

IUPACN-tert-butyl-2-[(2-chloro-4-fluorophenyl)methyl]-3,3-dimethylbutan-1-amine
SMILESCC(C)(C)NCC(Cc1ccc(F)cc1Cl)C(C)(C)C
InChIInChI=1S/C17H27ClFN/c1-16(2,3)13(11-20-17(4,5)6)9-12-7-8-14(19)10-15(12)18/h7-8,10,13,20H,9,11H2,1-6H3
InChIKeyGSONXGWVUKBCOS-UHFFFAOYSA-N
MW299.86 g/mol
LogP5.07
Rot. Bonds4

About N-tert-butyl-2-[(2-chloro-4-fluorophenyl)methyl]-3,3-dimethylbutan-1-amine

N-tert-butyl-2-[(2-chloro-4-fluorophenyl)methyl]-3,3-dimethylbutan-1-amine (PubChem CID 83138456) has the molecular formula C17H27ClFN and a molecular weight of 299.86 g/mol. Its IUPAC name is N-tert-butyl-2-[(2-chloro-4-fluorophenyl)methyl]-3,3-dimethylbutan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-2-[(2-chloro-4-fluorophenyl)methyl]-3,3-dimethylbutan-1-amine
PubChem CID83138456
Molecular FormulaC17H27ClFN
Molecular Weight299.86 g/mol
Exact Mass299.18
IUPAC NameN-tert-butyl-2-[(2-chloro-4-fluorophenyl)methyl]-3,3-dimethylbutan-1-amine
SMILESCC(C)(C)NCC(Cc1ccc(F)cc1Cl)C(C)(C)C
InChIInChI=1S/C17H27ClFN/c1-16(2,3)13(11-20-17(4,5)6)9-12-7-8-14(19)10-15(12)18/h7-8,10,13,20H,9,11H2,1-6H3
InChIKeyGSONXGWVUKBCOS-UHFFFAOYSA-N
XLogP5.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.86
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(2-chloro-4-fluorophenyl)methyl]-2-methylpropan-2-amine
CID 28586559
N-tert-butyl-4-(2,4-difluorophenyl)-2,3-dimethylbutan-1-amine
CID 81015212
4-(2-bromo-4-fluorophenyl)-N-tert-butyl-2,3-dimethylbutan-1-amine
CID 81016299
1,3-bis(2-chloro-4-fluorophenyl)-N-methylpropan-2-amine
CID 63419768
N-[2-(2-chloro-5-fluorophenyl)-2-fluoroethyl]-2-methylpropan-2-amine
CID 107446807
N-tert-butyl-2-[(2-chloro-4-methylphenyl)methyl]-3-methylbutan-1-amine
CID 106869454
1-(2-chloro-4-fluorophenyl)-4,4-dimethylpentan-2-amine
CID 63890430
N-tert-butyl-3-(4-fluoro-2-methylphenyl)-2-methylpropan-1-amine
CID 64664802
N-[3-(4-bromo-2-chlorophenyl)-2-fluoropropyl]-2-methylpropan-2-amine
CID 107446691
1-(2-chloro-4-fluorophenyl)propan-2-amine
CID 62600100
1-[2-(chloromethyl)-3,3-dimethylbutyl]-4-fluoro-2-methylbenzene
CID 114349941
2-chloro-1-[2-(1-chloroethyl)-3-methylbutyl]-4-fluorobenzene
CID 63472643

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(2-chloro-4-fluorophenyl)methyl]-3,3-dimethylbutan-1-amine?
The IUPAC name of N-tert-butyl-2-[(2-chloro-4-fluorophenyl)methyl]-3,3-dimethylbutan-1-amine (CID 83138456) is N-tert-butyl-2-[(2-chloro-4-fluorophenyl)methyl]-3,3-dimethylbutan-1-amine.
What is the SMILES notation for N-tert-butyl-2-[(2-chloro-4-fluorophenyl)methyl]-3,3-dimethylbutan-1-amine?
The canonical SMILES for N-tert-butyl-2-[(2-chloro-4-fluorophenyl)methyl]-3,3-dimethylbutan-1-amine is CC(C)(C)NCC(Cc1ccc(F)cc1Cl)C(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[(2-chloro-4-fluorophenyl)methyl]-3,3-dimethylbutan-1-amine?
The InChIKey is GSONXGWVUKBCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClFN/c1-16(2,3)13(11-20-17(4,5)6)9-12-7-8-14(19)10-15(12)18/h7-8,10,13,20H,9,11H2,1-6H3.
What are the key properties of N-tert-butyl-2-[(2-chloro-4-fluorophenyl)methyl]-3,3-dimethylbutan-1-amine?
N-tert-butyl-2-[(2-chloro-4-fluorophenyl)methyl]-3,3-dimethylbutan-1-amine has a molecular weight of 299.86 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(2-chloro-4-fluorophenyl)methyl]-3,3-dimethylbutan-1-amine is sourced from PubChem (CID 83138456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).