N-[[3-[(3-chloro-4-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]-2-methylpropan-1-amine

C17H25ClFNO — CID 103041208

IUPACN-[[3-[(3-chloro-4-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCC1(Cc2ccc(F)c(Cl)c2)CCOC1C
InChIInChI=1S/C17H25ClFNO/c1-12(2)10-20-11-17(6-7-21-13(17)3)9-14-4-5-16(19)15(18)8-14/h4-5,8,12-13,20H,6-7,9-11H2,1-3H3
InChIKeyCTNSUVZJRVVIID-UHFFFAOYSA-N
MW313.84 g/mol
LogP4.06
Rot. Bonds6

About N-[[3-[(3-chloro-4-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]-2-methylpropan-1-amine

N-[[3-[(3-chloro-4-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]-2-methylpropan-1-amine (PubChem CID 103041208) has the molecular formula C17H25ClFNO and a molecular weight of 313.84 g/mol. Its IUPAC name is N-[[3-[(3-chloro-4-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[3-[(3-chloro-4-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]-2-methylpropan-1-amine
PubChem CID103041208
Molecular FormulaC17H25ClFNO
Molecular Weight313.84 g/mol
Exact Mass313.16
IUPAC NameN-[[3-[(3-chloro-4-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCC1(Cc2ccc(F)c(Cl)c2)CCOC1C
InChIInChI=1S/C17H25ClFNO/c1-12(2)10-20-11-17(6-7-21-13(17)3)9-14-4-5-16(19)15(18)8-14/h4-5,8,12-13,20H,6-7,9-11H2,1-3H3
InChIKeyCTNSUVZJRVVIID-UHFFFAOYSA-N
XLogP4.06
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.84
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-chloro-6-fluorophenyl)-4-methoxy-4-methyl-N-propylpentan-2-amine
CID 103024952
1-(4-chloro-2-fluorophenyl)-4-methoxy-4-methyl-N-propylpentan-2-amine
CID 103029513
1-(2-chloro-5-fluorophenyl)-4-methoxy-4-methyl-N-propylpentan-2-amine
CID 103029529
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-(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)-5-methoxy-N,5-dimethylhexan-2-amine
CID 103036013
1-(3-chloro-2-fluorophenyl)-N-ethyl-5-methoxy-5-methylhexan-2-amine
CID 103036014
1-(3-chloro-2-fluorophenyl)-5-methoxy-5-methyl-N-propylhexan-2-amine
CID 103036015
[3-[(3-Chloro-4-fluorophenyl)methyl]oxolan-3-yl]methanamine
CID 103041031

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3-chloro-4-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[3-[(3-chloro-4-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]-2-methylpropan-1-amine (CID 103041208) is N-[[3-[(3-chloro-4-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[3-[(3-chloro-4-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[3-[(3-chloro-4-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]-2-methylpropan-1-amine is CC(C)CNCC1(Cc2ccc(F)c(Cl)c2)CCOC1C.
What is the InChIKey of N-[[3-[(3-chloro-4-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is CTNSUVZJRVVIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClFNO/c1-12(2)10-20-11-17(6-7-21-13(17)3)9-14-4-5-16(19)15(18)8-14/h4-5,8,12-13,20H,6-7,9-11H2,1-3H3.
What are the key properties of N-[[3-[(3-chloro-4-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]-2-methylpropan-1-amine?
N-[[3-[(3-chloro-4-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 313.84 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(3-chloro-4-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 103041208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).