N-[(3-chloro-5-fluorophenyl)methyl]-2,2-dimethyloxan-4-amine

C14H19ClFNO — CID 114453071

IUPACN-[(3-chloro-5-fluorophenyl)methyl]-2,2-dimethyloxan-4-amine
SMILESCC1(C)CC(NCc2cc(F)cc(Cl)c2)CCO1
InChIInChI=1S/C14H19ClFNO/c1-14(2)8-13(3-4-18-14)17-9-10-5-11(15)7-12(16)6-10/h5-7,13,17H,3-4,8-9H2,1-2H3
InChIKeyJPRVQWXFFSVYDN-UHFFFAOYSA-N
MW271.76 g/mol
LogP3.53
Rot. Bonds3

About N-[(3-chloro-5-fluorophenyl)methyl]-2,2-dimethyloxan-4-amine

N-[(3-chloro-5-fluorophenyl)methyl]-2,2-dimethyloxan-4-amine (PubChem CID 114453071) has the molecular formula C14H19ClFNO and a molecular weight of 271.76 g/mol. Its IUPAC name is N-[(3-chloro-5-fluorophenyl)methyl]-2,2-dimethyloxan-4-amine.

Molecular Properties

Compound NameN-[(3-chloro-5-fluorophenyl)methyl]-2,2-dimethyloxan-4-amine
PubChem CID114453071
Molecular FormulaC14H19ClFNO
Molecular Weight271.76 g/mol
Exact Mass271.11
IUPAC NameN-[(3-chloro-5-fluorophenyl)methyl]-2,2-dimethyloxan-4-amine
SMILESCC1(C)CC(NCc2cc(F)cc(Cl)c2)CCO1
InChIInChI=1S/C14H19ClFNO/c1-14(2)8-13(3-4-18-14)17-9-10-5-11(15)7-12(16)6-10/h5-7,13,17H,3-4,8-9H2,1-2H3
InChIKeyJPRVQWXFFSVYDN-UHFFFAOYSA-N
XLogP3.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.76
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2,5-dichlorophenyl)methyl]-2,2-dimethyloxan-4-amine
CID 113336602
N-[(4-ethylphenyl)methyl]-2,2-dimethyloxan-4-amine
CID 115563697
N-[(3-fluoro-4-methoxyphenyl)methyl]-2,2-dimethyloxan-4-amine
CID 115563685
N-[(3-chloro-5-fluorophenyl)methyl]-4-propylcyclohexan-1-amine
CID 114452769
1-tert-butyl-N-[(3-chloro-5-fluorophenyl)methyl]piperidin-4-amine
CID 114452693
N-[(2,4-dimethylphenyl)methyl]-2,2-dimethyloxan-4-amine
CID 115563698
N-[(2,5-dimethylthiophen-3-yl)methyl]-2,2-dimethyloxan-4-amine
CID 115563621
3-chloro-N-[3-[[(4S)-2,2-dimethyloxan-4-yl]methylamino]cyclobutyl]-5-fluorobenzamide
CID 169215481
N-[(3-chloro-5-fluorophenyl)methyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 114452947
N-[[4-(diethylamino)phenyl]methyl]-2,2-dimethyloxan-4-amine
CID 115563782
3-[[(2,2-dimethyloxan-4-yl)amino]methyl]benzoic acid
CID 103261138
N-[3-(4-chlorophenyl)-3-(4-fluorophenyl)propyl]-2,2-dimethyloxan-4-amine
CID 42655320

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-fluorophenyl)methyl]-2,2-dimethyloxan-4-amine?
The IUPAC name of N-[(3-chloro-5-fluorophenyl)methyl]-2,2-dimethyloxan-4-amine (CID 114453071) is N-[(3-chloro-5-fluorophenyl)methyl]-2,2-dimethyloxan-4-amine.
What is the SMILES notation for N-[(3-chloro-5-fluorophenyl)methyl]-2,2-dimethyloxan-4-amine?
The canonical SMILES for N-[(3-chloro-5-fluorophenyl)methyl]-2,2-dimethyloxan-4-amine is CC1(C)CC(NCc2cc(F)cc(Cl)c2)CCO1.
What is the InChIKey of N-[(3-chloro-5-fluorophenyl)methyl]-2,2-dimethyloxan-4-amine?
The InChIKey is JPRVQWXFFSVYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFNO/c1-14(2)8-13(3-4-18-14)17-9-10-5-11(15)7-12(16)6-10/h5-7,13,17H,3-4,8-9H2,1-2H3.
What are the key properties of N-[(3-chloro-5-fluorophenyl)methyl]-2,2-dimethyloxan-4-amine?
N-[(3-chloro-5-fluorophenyl)methyl]-2,2-dimethyloxan-4-amine has a molecular weight of 271.76 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-5-fluorophenyl)methyl]-2,2-dimethyloxan-4-amine is sourced from PubChem (CID 114453071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).