(4-chloro-2-fluorophenyl)-(2-methyloxan-2-yl)methanamine

C13H17ClFNO — CID 80684717

IUPAC(4-chloro-2-fluorophenyl)-(2-methyloxan-2-yl)methanamine
SMILESCC1(C(N)c2ccc(Cl)cc2F)CCCCO1
InChIInChI=1S/C13H17ClFNO/c1-13(6-2-3-7-17-13)12(16)10-5-4-9(14)8-11(10)15/h4-5,8,12H,2-3,6-7,16H2,1H3
InChIKeyCOUMKCQWXHGSJP-UHFFFAOYSA-N
MW257.74 g/mol
LogP3.44
Rot. Bonds2

About (4-chloro-2-fluorophenyl)-(2-methyloxan-2-yl)methanamine

(4-chloro-2-fluorophenyl)-(2-methyloxan-2-yl)methanamine (PubChem CID 80684717) has the molecular formula C13H17ClFNO and a molecular weight of 257.74 g/mol. Its IUPAC name is (4-chloro-2-fluorophenyl)-(2-methyloxan-2-yl)methanamine.

Molecular Properties

Compound Name(4-chloro-2-fluorophenyl)-(2-methyloxan-2-yl)methanamine
PubChem CID80684717
Molecular FormulaC13H17ClFNO
Molecular Weight257.74 g/mol
Exact Mass257.10
IUPAC Name(4-chloro-2-fluorophenyl)-(2-methyloxan-2-yl)methanamine
SMILESCC1(C(N)c2ccc(Cl)cc2F)CCCCO1
InChIInChI=1S/C13H17ClFNO/c1-13(6-2-3-7-17-13)12(16)10-5-4-9(14)8-11(10)15/h4-5,8,12H,2-3,6-7,16H2,1H3
InChIKeyCOUMKCQWXHGSJP-UHFFFAOYSA-N
XLogP3.44
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2,5-dichlorophenyl)-(2-methyloxan-2-yl)methanamine
CID 80685344
(2-methyloxolan-2-yl)-(2,4,5-trifluorophenyl)methanamine
CID 103301746
[2-(4-chloro-2-fluorophenyl)-1-(2-methyloxan-2-yl)ethyl]hydrazine
CID 105256152
2-(2,5-difluorophenyl)-1-(2-methyloxan-2-yl)ethanamine
CID 80684873
[(2-methyloxolan-2-yl)-(2,3,4-trifluorophenyl)methyl]hydrazine
CID 105250675
[(2-chloro-5-fluorophenyl)-(2-methyloxolan-2-yl)methyl]hydrazine
CID 105397915
4-chloro-2-fluoro-1-(1-methylcyclohexyl)benzene
CID 175792533
(2,4-dichlorophenyl)-(1-methylcyclopropyl)methanamine
CID 130517016
2-(3-chloro-4-fluorophenyl)-N-ethyl-1-(2-methyloxan-2-yl)ethanamine
CID 103040345
(2-methyloxan-2-yl)-[3-(trifluoromethoxy)phenyl]methanamine
CID 80685342
[(4-chloro-2-fluorophenyl)-(1-methoxycyclopentyl)methyl]hydrazine
CID 105268763
1-(4-chloro-2-fluorophenyl)-2-methylprop-2-en-1-amine
CID 79180085

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-fluorophenyl)-(2-methyloxan-2-yl)methanamine?
The IUPAC name of (4-chloro-2-fluorophenyl)-(2-methyloxan-2-yl)methanamine (CID 80684717) is (4-chloro-2-fluorophenyl)-(2-methyloxan-2-yl)methanamine.
What is the SMILES notation for (4-chloro-2-fluorophenyl)-(2-methyloxan-2-yl)methanamine?
The canonical SMILES for (4-chloro-2-fluorophenyl)-(2-methyloxan-2-yl)methanamine is CC1(C(N)c2ccc(Cl)cc2F)CCCCO1.
What is the InChIKey of (4-chloro-2-fluorophenyl)-(2-methyloxan-2-yl)methanamine?
The InChIKey is COUMKCQWXHGSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO/c1-13(6-2-3-7-17-13)12(16)10-5-4-9(14)8-11(10)15/h4-5,8,12H,2-3,6-7,16H2,1H3.
What are the key properties of (4-chloro-2-fluorophenyl)-(2-methyloxan-2-yl)methanamine?
(4-chloro-2-fluorophenyl)-(2-methyloxan-2-yl)methanamine has a molecular weight of 257.74 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-fluorophenyl)-(2-methyloxan-2-yl)methanamine is sourced from PubChem (CID 80684717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).