N-[2-(4-chloro-3-fluorophenoxy)propyl]pentan-3-amine

C14H21ClFNO — CID 82726858

IUPACN-[2-(4-chloro-3-fluorophenoxy)propyl]pentan-3-amine
SMILESCCC(CC)NCC(C)Oc1ccc(Cl)c(F)c1
InChIInChI=1S/C14H21ClFNO/c1-4-11(5-2)17-9-10(3)18-12-6-7-13(15)14(16)8-12/h6-8,10-11,17H,4-5,9H2,1-3H3
InChIKeyYCVSGWKFTCNKRS-UHFFFAOYSA-N
MW273.78 g/mol
LogP4.02
Rot. Bonds7

About N-[2-(4-chloro-3-fluorophenoxy)propyl]pentan-3-amine

N-[2-(4-chloro-3-fluorophenoxy)propyl]pentan-3-amine (PubChem CID 82726858) has the molecular formula C14H21ClFNO and a molecular weight of 273.78 g/mol. Its IUPAC name is N-[2-(4-chloro-3-fluorophenoxy)propyl]pentan-3-amine.

Molecular Properties

Compound NameN-[2-(4-chloro-3-fluorophenoxy)propyl]pentan-3-amine
PubChem CID82726858
Molecular FormulaC14H21ClFNO
Molecular Weight273.78 g/mol
Exact Mass273.13
IUPAC NameN-[2-(4-chloro-3-fluorophenoxy)propyl]pentan-3-amine
SMILESCCC(CC)NCC(C)Oc1ccc(Cl)c(F)c1
InChIInChI=1S/C14H21ClFNO/c1-4-11(5-2)17-9-10(3)18-12-6-7-13(15)14(16)8-12/h6-8,10-11,17H,4-5,9H2,1-3H3
InChIKeyYCVSGWKFTCNKRS-UHFFFAOYSA-N
XLogP4.02
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.78
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(2,5-dichlorophenoxy)propyl]pentan-3-amine
CID 63505082
2-(4-chloro-3-fluorophenoxy)-N-methylbutan-1-amine
CID 82727583
(3R)-3-(4-chloro-3-fluorophenoxy)butanoic acid
CID 103548134
N-[2-(4-ethylphenoxy)propyl]pentan-3-amine
CID 55088068
2-(4-chloro-3-ethylphenoxy)-N-propan-2-ylpropan-1-amine
CID 55076773
2-(3,4-difluorophenoxy)-N-ethylpropan-1-amine
CID 62485370
methyl (2R)-2-(4-chloro-3-fluorophenoxy)propanoate
CID 103338162
2-(4-chloro-3-fluorophenoxy)-3-methylbutan-1-amine
CID 82727291
1-(4-chloro-3-fluorophenyl)-N-ethylbutan-2-amine
CID 107884533
1-(4-butan-2-yloxy-2-fluorophenyl)-N-ethylethanamine
CID 107717175
N-[(2R)-2-pyridin-3-yloxypropyl]pentan-3-amine
CID 94497598
2-(3,4-difluorophenoxy)-N-methylpropan-1-amine
CID 62485369

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloro-3-fluorophenoxy)propyl]pentan-3-amine?
The IUPAC name of N-[2-(4-chloro-3-fluorophenoxy)propyl]pentan-3-amine (CID 82726858) is N-[2-(4-chloro-3-fluorophenoxy)propyl]pentan-3-amine.
What is the SMILES notation for N-[2-(4-chloro-3-fluorophenoxy)propyl]pentan-3-amine?
The canonical SMILES for N-[2-(4-chloro-3-fluorophenoxy)propyl]pentan-3-amine is CCC(CC)NCC(C)Oc1ccc(Cl)c(F)c1.
What is the InChIKey of N-[2-(4-chloro-3-fluorophenoxy)propyl]pentan-3-amine?
The InChIKey is YCVSGWKFTCNKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFNO/c1-4-11(5-2)17-9-10(3)18-12-6-7-13(15)14(16)8-12/h6-8,10-11,17H,4-5,9H2,1-3H3.
What are the key properties of N-[2-(4-chloro-3-fluorophenoxy)propyl]pentan-3-amine?
N-[2-(4-chloro-3-fluorophenoxy)propyl]pentan-3-amine has a molecular weight of 273.78 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloro-3-fluorophenoxy)propyl]pentan-3-amine is sourced from PubChem (CID 82726858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).