N-[[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]methyl]-2-methylpropan-2-amine

C17H25ClFNO — CID 103041101

IUPACN-[[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCC1(Cc2ccc(F)c(Cl)c2)CCOCC1
InChIInChI=1S/C17H25ClFNO/c1-16(2,3)20-12-17(6-8-21-9-7-17)11-13-4-5-15(19)14(18)10-13/h4-5,10,20H,6-9,11-12H2,1-3H3
InChIKeyWYQJTJUUVQAFFU-UHFFFAOYSA-N
MW313.84 g/mol
LogP4.21
Rot. Bonds4

About N-[[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]methyl]-2-methylpropan-2-amine

N-[[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]methyl]-2-methylpropan-2-amine (PubChem CID 103041101) has the molecular formula C17H25ClFNO and a molecular weight of 313.84 g/mol. Its IUPAC name is N-[[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]methyl]-2-methylpropan-2-amine
PubChem CID103041101
Molecular FormulaC17H25ClFNO
Molecular Weight313.84 g/mol
Exact Mass313.16
IUPAC NameN-[[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCC1(Cc2ccc(F)c(Cl)c2)CCOCC1
InChIInChI=1S/C17H25ClFNO/c1-16(2,3)20-12-17(6-8-21-9-7-17)11-13-4-5-15(19)14(18)10-13/h4-5,10,20H,6-9,11-12H2,1-3H3
InChIKeyWYQJTJUUVQAFFU-UHFFFAOYSA-N
XLogP4.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.84
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,6S)-6-(3-chloro-4-fluorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane
CID 24803185
4-[1-(3-Chloro-4-fluorophenyl)-2-methoxyethyl]piperidine;hydrochloride
CID 73347528
US11214540, Example 48
CID 155139081
[4-(3-Chlorophenyl)oxan-4-yl]methanamine
CID 24273961
1-(3-chloro-2-fluorophenyl)-4-methoxy-N,4-dimethylpentan-2-amine
CID 103029547
1-(3-chloro-2-fluorophenyl)-N-ethyl-4-methoxy-4-methylpentan-2-amine
CID 103029548
1-(3-chloro-2-fluorophenyl)-4-methoxy-4-methyl-N-propylpentan-2-amine
CID 103029549
1-(3-chloro-4-fluorophenyl)-N-ethyl-4-methoxy-4-methylpentan-1-amine
CID 103031260
1-(5-chloro-2-fluorophenyl)-4-methoxy-4-methyl-N-propylpentan-1-amine
CID 103031341
1-(3-chloro-4-fluorophenyl)-4-methoxy-4-methyl-N-propylpentan-1-amine
CID 103031423
1-(3-chloro-2-fluorophenyl)-N-ethyl-4-methoxy-4-methylpentan-1-amine
CID 103031434
1-(5-chloro-2-fluorophenyl)-4-methoxy-N,4-dimethylpentan-1-amine
CID 103031496

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]methyl]-2-methylpropan-2-amine (CID 103041101) is N-[[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCC1(Cc2ccc(F)c(Cl)c2)CCOCC1.
What is the InChIKey of N-[[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]methyl]-2-methylpropan-2-amine?
The InChIKey is WYQJTJUUVQAFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClFNO/c1-16(2,3)20-12-17(6-8-21-9-7-17)11-13-4-5-15(19)14(18)10-13/h4-5,10,20H,6-9,11-12H2,1-3H3.
What are the key properties of N-[[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]methyl]-2-methylpropan-2-amine?
N-[[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]methyl]-2-methylpropan-2-amine has a molecular weight of 313.84 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 103041101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).