1-chloro-3,4-difluoro-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

C14H18ClF2N — CID 107477722

IUPAC1-chloro-3,4-difluoro-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESCCCNC1CCCCc2c(Cl)cc(F)c(F)c21
InChIInChI=1S/C14H18ClF2N/c1-2-7-18-12-6-4-3-5-9-10(15)8-11(16)14(17)13(9)12/h8,12,18H,2-7H2,1H3
InChIKeyIFSKAYUVXFBAJL-UHFFFAOYSA-N
MW273.75 g/mol
LogP4.39
Rot. Bonds3

About 1-chloro-3,4-difluoro-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

1-chloro-3,4-difluoro-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (PubChem CID 107477722) has the molecular formula C14H18ClF2N and a molecular weight of 273.75 g/mol. Its IUPAC name is 1-chloro-3,4-difluoro-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.

Molecular Properties

Compound Name1-chloro-3,4-difluoro-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
PubChem CID107477722
Molecular FormulaC14H18ClF2N
Molecular Weight273.75 g/mol
Exact Mass273.11
IUPAC Name1-chloro-3,4-difluoro-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESCCCNC1CCCCc2c(Cl)cc(F)c(F)c21
InChIInChI=1S/C14H18ClF2N/c1-2-7-18-12-6-4-3-5-9-10(15)8-11(16)14(17)13(9)12/h8,12,18H,2-7H2,1H3
InChIKeyIFSKAYUVXFBAJL-UHFFFAOYSA-N
XLogP4.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.75
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1,3-difluoro-4-methyl-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 79732480
(1R)-5-chloro-7,8-difluoro-1,2,3,4-tetrahydronaphthalen-1-ol
CID 107477727
1-chloro-N,3,4-trimethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 115484975
1-bromo-3,4-dimethoxy-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 62736545
9-fluoro-6-methyl-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 64855372
6-chloro-N-propyl-2,3,4,9-tetrahydro-1H-carbazol-1-amine
CID 65332691
3-ethyl-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 63512839
6,8-dichloro-N-propyl-2,3,4,9-tetrahydro-1H-carbazol-4-amine
CID 65333191
6-chloro-N-propyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43538839
7-chloro-4,5,8-trimethyl-N-propyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 115417705
6-chloro-N-propyl-2,3-dihydro-1H-inden-1-amine
CID 61383375
4,5-dichloro-N-propyl-2,3-dihydro-1H-inden-1-amine
CID 61383390

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3,4-difluoro-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The IUPAC name of 1-chloro-3,4-difluoro-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (CID 107477722) is 1-chloro-3,4-difluoro-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.
What is the SMILES notation for 1-chloro-3,4-difluoro-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The canonical SMILES for 1-chloro-3,4-difluoro-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is CCCNC1CCCCc2c(Cl)cc(F)c(F)c21.
What is the InChIKey of 1-chloro-3,4-difluoro-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The InChIKey is IFSKAYUVXFBAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClF2N/c1-2-7-18-12-6-4-3-5-9-10(15)8-11(16)14(17)13(9)12/h8,12,18H,2-7H2,1H3.
What are the key properties of 1-chloro-3,4-difluoro-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
1-chloro-3,4-difluoro-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine has a molecular weight of 273.75 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3,4-difluoro-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is sourced from PubChem (CID 107477722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).