N-[[4-[(4-chloro-3-fluorophenyl)methyl]oxan-4-yl]methyl]cyclopropanamine

C16H21ClFNO — CID 107897466

IUPACN-[[4-[(4-chloro-3-fluorophenyl)methyl]oxan-4-yl]methyl]cyclopropanamine
SMILESFc1cc(CC2(CNC3CC3)CCOCC2)ccc1Cl
InChIInChI=1S/C16H21ClFNO/c17-14-4-1-12(9-15(14)18)10-16(5-7-20-8-6-16)11-19-13-2-3-13/h1,4,9,13,19H,2-3,5-8,10-11H2
InChIKeyTUDAPHSHAWLUPK-UHFFFAOYSA-N
MW297.80 g/mol
LogP3.57
Rot. Bonds5

About N-[[4-[(4-chloro-3-fluorophenyl)methyl]oxan-4-yl]methyl]cyclopropanamine

N-[[4-[(4-chloro-3-fluorophenyl)methyl]oxan-4-yl]methyl]cyclopropanamine (PubChem CID 107897466) has the molecular formula C16H21ClFNO and a molecular weight of 297.80 g/mol. Its IUPAC name is N-[[4-[(4-chloro-3-fluorophenyl)methyl]oxan-4-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[4-[(4-chloro-3-fluorophenyl)methyl]oxan-4-yl]methyl]cyclopropanamine
PubChem CID107897466
Molecular FormulaC16H21ClFNO
Molecular Weight297.80 g/mol
Exact Mass297.13
IUPAC NameN-[[4-[(4-chloro-3-fluorophenyl)methyl]oxan-4-yl]methyl]cyclopropanamine
SMILESFc1cc(CC2(CNC3CC3)CCOCC2)ccc1Cl
InChIInChI=1S/C16H21ClFNO/c17-14-4-1-12(9-15(14)18)10-16(5-7-20-8-6-16)11-19-13-2-3-13/h1,4,9,13,19H,2-3,5-8,10-11H2
InChIKeyTUDAPHSHAWLUPK-UHFFFAOYSA-N
XLogP3.57
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.80
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[[4-[(4-chloro-3-fluorophenyl)methyl]oxan-4-yl]methyl]cyclopropanamine with MolForge

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Related Compounds

4-[(4-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)oxane
CID 107893120
[4-[(4-chloro-3-fluorophenyl)methyl]oxan-4-yl]methanamine
CID 107897457
N-[[4-[(4-fluorophenyl)methyl]oxan-4-yl]methyl]cyclopropanamine
CID 62906105
N-[[3-[(4-chloro-3-fluorophenyl)methyl]-3-bicyclo[3.1.0]hexanyl]methyl]cyclopropanamine
CID 107897555
N-[[4-[(2,4-difluorophenyl)methyl]oxan-4-yl]methyl]cyclopropanamine
CID 62906967
N-[[1-[(3,4-difluorophenyl)methyl]cyclohexyl]methyl]cyclopropanamine
CID 82930846
4-(bromomethyl)-4-[(3-chloro-4-fluorophenyl)methyl]oxane
CID 103042052
N-[[3-[(2-chloro-6-fluorophenyl)methyl]oxolan-3-yl]methyl]cyclopropanamine
CID 55111722
N-[[3-[(4-fluorophenyl)methyl]oxolan-3-yl]methyl]cyclopropanamine
CID 62718679
N-[[4-[(3-methoxyphenyl)methyl]oxan-4-yl]methyl]cyclopropanamine
CID 62905211
4-[(4-chloro-3-fluorophenyl)methyl]oxane-4-carbonitrile
CID 107898496
1-[(4-chloro-3-fluorophenyl)methyl]-4-(propylamino)cyclohexan-1-ol
CID 107889043

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-chloro-3-fluorophenyl)methyl]oxan-4-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[4-[(4-chloro-3-fluorophenyl)methyl]oxan-4-yl]methyl]cyclopropanamine (CID 107897466) is N-[[4-[(4-chloro-3-fluorophenyl)methyl]oxan-4-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[4-[(4-chloro-3-fluorophenyl)methyl]oxan-4-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[4-[(4-chloro-3-fluorophenyl)methyl]oxan-4-yl]methyl]cyclopropanamine is Fc1cc(CC2(CNC3CC3)CCOCC2)ccc1Cl.
What is the InChIKey of N-[[4-[(4-chloro-3-fluorophenyl)methyl]oxan-4-yl]methyl]cyclopropanamine?
The InChIKey is TUDAPHSHAWLUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFNO/c17-14-4-1-12(9-15(14)18)10-16(5-7-20-8-6-16)11-19-13-2-3-13/h1,4,9,13,19H,2-3,5-8,10-11H2.
What are the key properties of N-[[4-[(4-chloro-3-fluorophenyl)methyl]oxan-4-yl]methyl]cyclopropanamine?
N-[[4-[(4-chloro-3-fluorophenyl)methyl]oxan-4-yl]methyl]cyclopropanamine has a molecular weight of 297.80 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-chloro-3-fluorophenyl)methyl]oxan-4-yl]methyl]cyclopropanamine is sourced from PubChem (CID 107897466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).