1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]pyrrolidin-3-amine;hydrochloride

C12H16Cl2F2N2O — CID 119917695

IUPAC1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]pyrrolidin-3-amine;hydrochloride
SMILESCl.NC1CCN(Cc2cc(Cl)ccc2OC(F)F)C1
InChIInChI=1S/C12H15ClF2N2O.ClH/c13-9-1-2-11(18-12(14)15)8(5-9)6-17-4-3-10(16)7-17;/h1-2,5,10,12H,3-4,6-7,16H2;1H
InChIKeyDXIHNCSWWZXDJC-UHFFFAOYSA-N
MW313.17 g/mol
LogP2.90
Rot. Bonds4

About 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]pyrrolidin-3-amine;hydrochloride

1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]pyrrolidin-3-amine;hydrochloride (PubChem CID 119917695) has the molecular formula C12H16Cl2F2N2O and a molecular weight of 313.17 g/mol. Its IUPAC name is 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]pyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]pyrrolidin-3-amine;hydrochloride
PubChem CID119917695
Molecular FormulaC12H16Cl2F2N2O
Molecular Weight313.17 g/mol
Exact Mass312.06
IUPAC Name1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]pyrrolidin-3-amine;hydrochloride
SMILESCl.NC1CCN(Cc2cc(Cl)ccc2OC(F)F)C1
InChIInChI=1S/C12H15ClF2N2O.ClH/c13-9-1-2-11(18-12(14)15)8(5-9)6-17-4-3-10(16)7-17;/h1-2,5,10,12H,3-4,6-7,16H2;1H
InChIKeyDXIHNCSWWZXDJC-UHFFFAOYSA-N
XLogP2.90
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.17
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-[(5-chloro-2-ethoxyphenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 171624938
[1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]piperidin-3-yl]methanol
CID 60670160
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-methylpiperidin-3-amine;hydrochloride
CID 119920229
1-[1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]piperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119914801
(9aS)-2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 124839827
1-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]piperidin-3-amine;hydrochloride
CID 120834763
1-[(5-chloro-2-methoxyphenyl)methyl]piperidin-4-amine
CID 12641842
2-[4-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]piperazin-1-yl]ethanol
CID 60669791
1-[(5-chloro-2-nitrophenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119917489
(3R)-1-[(2-bromo-4-chlorophenyl)methyl]pyrrolidin-3-amine
CID 119905432
[1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120771938
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1,4-diazepane
CID 43162436

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]pyrrolidin-3-amine;hydrochloride?
The IUPAC name of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]pyrrolidin-3-amine;hydrochloride (CID 119917695) is 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]pyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]pyrrolidin-3-amine;hydrochloride?
The canonical SMILES for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]pyrrolidin-3-amine;hydrochloride is Cl.NC1CCN(Cc2cc(Cl)ccc2OC(F)F)C1.
What is the InChIKey of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]pyrrolidin-3-amine;hydrochloride?
The InChIKey is DXIHNCSWWZXDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF2N2O.ClH/c13-9-1-2-11(18-12(14)15)8(5-9)6-17-4-3-10(16)7-17;/h1-2,5,10,12H,3-4,6-7,16H2;1H.
What are the key properties of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]pyrrolidin-3-amine;hydrochloride?
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]pyrrolidin-3-amine;hydrochloride has a molecular weight of 313.17 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]pyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 119917695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).