3-(4-chloro-2-fluorophenyl)-2,2-dimethyl-N-propan-2-ylpropan-1-amine

C14H21ClFN — CID 114858536

IUPAC3-(4-chloro-2-fluorophenyl)-2,2-dimethyl-N-propan-2-ylpropan-1-amine
SMILESCC(C)NCC(C)(C)Cc1ccc(Cl)cc1F
InChIInChI=1S/C14H21ClFN/c1-10(2)17-9-14(3,4)8-11-5-6-12(15)7-13(11)16/h5-7,10,17H,8-9H2,1-4H3
InChIKeyGILAVMGWBZUJHV-UHFFFAOYSA-N
MW257.78 g/mol
LogP4.05
Rot. Bonds5

About 3-(4-chloro-2-fluorophenyl)-2,2-dimethyl-N-propan-2-ylpropan-1-amine

3-(4-chloro-2-fluorophenyl)-2,2-dimethyl-N-propan-2-ylpropan-1-amine (PubChem CID 114858536) has the molecular formula C14H21ClFN and a molecular weight of 257.78 g/mol. Its IUPAC name is 3-(4-chloro-2-fluorophenyl)-2,2-dimethyl-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-(4-chloro-2-fluorophenyl)-2,2-dimethyl-N-propan-2-ylpropan-1-amine
PubChem CID114858536
Molecular FormulaC14H21ClFN
Molecular Weight257.78 g/mol
Exact Mass257.13
IUPAC Name3-(4-chloro-2-fluorophenyl)-2,2-dimethyl-N-propan-2-ylpropan-1-amine
SMILESCC(C)NCC(C)(C)Cc1ccc(Cl)cc1F
InChIInChI=1S/C14H21ClFN/c1-10(2)17-9-14(3,4)8-11-5-6-12(15)7-13(11)16/h5-7,10,17H,8-9H2,1-4H3
InChIKeyGILAVMGWBZUJHV-UHFFFAOYSA-N
XLogP4.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.78
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-chloro-2-fluorophenyl)-2-methyl-3-(propan-2-ylamino)propan-2-ol
CID 114861726
3-(4-bromo-2-fluorophenyl)-2,2-dimethyl-N-propan-2-ylpropan-1-amine
CID 62726356
5-(4-chloro-2-fluorophenyl)-N-ethyl-4,4-dimethylpentan-2-amine
CID 114860071
4-(5-chloro-2-fluorophenyl)-3,3-dimethyl-N-propan-2-ylbutan-1-amine
CID 103051801
N-tert-butyl-4-(4-chloro-2-fluorophenyl)-3,3-dimethylbutan-1-amine
CID 114862692
4-chloro-1-[2-(chloromethyl)-2,3-dimethylbutyl]-2-fluorobenzene
CID 114862097
4-chloro-1-(2-ethyl-2-methylbutyl)-2-fluorobenzene
CID 70931596
3-[(4-chloro-2-fluorophenyl)methoxy]-N-propan-2-ylpropan-1-amine
CID 114850573
1-(4-chloro-2-fluorophenyl)-2,3,3-trimethylbutan-2-ol
CID 114852559
N-[[4-(4-chlorophenyl)-2-fluorophenyl]methyl]propan-2-amine
CID 63424149
3-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-2-methylbutan-2-amine
CID 114859428
3-(5-chloro-2-fluorophenyl)-N-ethyl-2,2-dimethylpropan-1-amine
CID 103049675

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-fluorophenyl)-2,2-dimethyl-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-(4-chloro-2-fluorophenyl)-2,2-dimethyl-N-propan-2-ylpropan-1-amine (CID 114858536) is 3-(4-chloro-2-fluorophenyl)-2,2-dimethyl-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-(4-chloro-2-fluorophenyl)-2,2-dimethyl-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-(4-chloro-2-fluorophenyl)-2,2-dimethyl-N-propan-2-ylpropan-1-amine is CC(C)NCC(C)(C)Cc1ccc(Cl)cc1F.
What is the InChIKey of 3-(4-chloro-2-fluorophenyl)-2,2-dimethyl-N-propan-2-ylpropan-1-amine?
The InChIKey is GILAVMGWBZUJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFN/c1-10(2)17-9-14(3,4)8-11-5-6-12(15)7-13(11)16/h5-7,10,17H,8-9H2,1-4H3.
What are the key properties of 3-(4-chloro-2-fluorophenyl)-2,2-dimethyl-N-propan-2-ylpropan-1-amine?
3-(4-chloro-2-fluorophenyl)-2,2-dimethyl-N-propan-2-ylpropan-1-amine has a molecular weight of 257.78 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-fluorophenyl)-2,2-dimethyl-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 114858536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).