N-[[4-(difluoromethyl)phenyl]methyl]-2,2-dimethylheptan-1-amine

C17H27F2N — CID 115524107

IUPACN-[[4-(difluoromethyl)phenyl]methyl]-2,2-dimethylheptan-1-amine
SMILESCCCCCC(C)(C)CNCc1ccc(C(F)F)cc1
InChIInChI=1S/C17H27F2N/c1-4-5-6-11-17(2,3)13-20-12-14-7-9-15(10-8-14)16(18)19/h7-10,16,20H,4-6,11-13H2,1-3H3
InChIKeyQEBWQFWFROLXGT-UHFFFAOYSA-N
MW283.41 g/mol
LogP5.32
Rot. Bonds9

About N-[[4-(difluoromethyl)phenyl]methyl]-2,2-dimethylheptan-1-amine

N-[[4-(difluoromethyl)phenyl]methyl]-2,2-dimethylheptan-1-amine (PubChem CID 115524107) has the molecular formula C17H27F2N and a molecular weight of 283.41 g/mol. Its IUPAC name is N-[[4-(difluoromethyl)phenyl]methyl]-2,2-dimethylheptan-1-amine.

Molecular Properties

Compound NameN-[[4-(difluoromethyl)phenyl]methyl]-2,2-dimethylheptan-1-amine
PubChem CID115524107
Molecular FormulaC17H27F2N
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC NameN-[[4-(difluoromethyl)phenyl]methyl]-2,2-dimethylheptan-1-amine
SMILESCCCCCC(C)(C)CNCc1ccc(C(F)F)cc1
InChIInChI=1S/C17H27F2N/c1-4-5-6-11-17(2,3)13-20-12-14-7-9-15(10-8-14)16(18)19/h7-10,16,20H,4-6,11-13H2,1-3H3
InChIKeyQEBWQFWFROLXGT-UHFFFAOYSA-N
XLogP5.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.41
LogP ≤ 55.32
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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Related Compounds

3-[[4-(difluoromethyl)phenyl]methylamino]-2,2-dimethylpropan-1-ol
CID 115524181
N-[[4-(difluoromethyl)phenyl]methyl]-N',N',2,2-tetramethylpropane-1,3-diamine
CID 115523400
4,4-dimethyl-5-[(4-propan-2-ylphenyl)methylamino]pentan-1-ol
CID 103897565
N-[[4-(difluoromethyl)phenyl]methyl]-2-methyl-2-phenylpropan-1-amine
CID 115523845
N-(isoquinolin-6-ylmethyl)-2,2-dimethylheptan-1-amine
CID 107038630
4,4-dimethyl-5-[(4-methylphenyl)methylamino]pentan-1-ol
CID 103897567
N-[[4-(difluoromethyl)phenyl]methyl]-2-methylpropan-1-amine
CID 115523367
5-[(4-bromophenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 103897822
1-[4-(difluoromethyl)phenyl]-N-ethoxymethanamine
CID 82707188
1-[4-(difluoromethyl)phenyl]-N-methylmethanamine
CID 84654057
5-[(4-ethoxyphenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 103897750
1-[4-(difluoromethyl)phenyl]-N-methoxymethanamine
CID 82706582

Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethyl)phenyl]methyl]-2,2-dimethylheptan-1-amine?
The IUPAC name of N-[[4-(difluoromethyl)phenyl]methyl]-2,2-dimethylheptan-1-amine (CID 115524107) is N-[[4-(difluoromethyl)phenyl]methyl]-2,2-dimethylheptan-1-amine.
What is the SMILES notation for N-[[4-(difluoromethyl)phenyl]methyl]-2,2-dimethylheptan-1-amine?
The canonical SMILES for N-[[4-(difluoromethyl)phenyl]methyl]-2,2-dimethylheptan-1-amine is CCCCCC(C)(C)CNCc1ccc(C(F)F)cc1.
What is the InChIKey of N-[[4-(difluoromethyl)phenyl]methyl]-2,2-dimethylheptan-1-amine?
The InChIKey is QEBWQFWFROLXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F2N/c1-4-5-6-11-17(2,3)13-20-12-14-7-9-15(10-8-14)16(18)19/h7-10,16,20H,4-6,11-13H2,1-3H3.
What are the key properties of N-[[4-(difluoromethyl)phenyl]methyl]-2,2-dimethylheptan-1-amine?
N-[[4-(difluoromethyl)phenyl]methyl]-2,2-dimethylheptan-1-amine has a molecular weight of 283.41 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethyl)phenyl]methyl]-2,2-dimethylheptan-1-amine is sourced from PubChem (CID 115524107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).